S898-0331 Screening compound: (6S)-1'-[(3,5-dimethylisoxazol-4-yl)carbonyl]-N-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-6-carboxamide

S898-0331 Screening compound: (6S)-1'-[(3,5-dimethylisoxazol-4-yl)carbonyl]-N-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-6-carboxamide
S898-0331 Screening compound: (6S)-1'-[(3,5-dimethylisoxazol-4-yl)carbonyl]-N-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S898-0331
(6S)-1'-[(3,5-dimethylisoxazol-4-yl)carbonyl]-N-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-6-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S898-0331

Molecular Formula

C21H30N6O3 (C21 H30 N6 O3)

Compound Name

(6S)-1'-[(3,5-dimethylisoxazol-4-yl)carbonyl]-N-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-6-carboxamide

IUPAC name

(6S)-1'-(35-dimethyl-12-oxazole-4-carbonyl)-N-(2-methylpropyl)-1567-tetrahydrospiro[imidazo[45-c]pyridine-44'-piperidine]-6-carboxamide

SMILES

CC(C)CNC([C@H](C1)NC(CC2)(CCN2C(c2c(C)onc2C)=O)c2c1[nH]cn2)=O

InChI

InChI=1S/C21H30N6O3/c1-12(2)10-22-19(28)16-9-15-18(24-11-23-15)21(25-16)5-7-27(8-6-21)20(29)17-13(3)26-30-14(17)4/h11-12,16,25H,5-10H2,1-4H3,(H,22,28)(H,23,24)/t16-/m0/s1

InChI Key

RTPWLHFNWLCBDH-INIZCTEOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.377

Distribution Coefficient, logD

-0.815

Water Solubility, LogSw

-1.68

Polar Surface Area

99.237

Acid Dissociation Constant (pKa)

14.11

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

References: we are preparing a list of scientific research reports with S898-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of S898-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S898-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S898-0331
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S898-0331 available by request