N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide

C31H33N7O4S — CID 176734096

IUPACN-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide
SMILESCCN1C(=O)[C@@H](NC(=O)c2ccc3ncsc3c2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
InChIInChI=1S/C31H33N7O4S/c1-2-36-29-25(24(16-3-4-16)26(30(36)40)34-28(39)17-5-6-21-23(13-17)43-15-33-21)27(35-38(29)19-7-9-42-10-8-19)31(41)37-20(14-32)11-18-12-22(18)37/h5-6,13,15-16,18-20,22,24,26H,2-4,7-12H2,1H3,(H,34,39)/t18-,20-,22+,24-,26-/m0/s1
InChIKeyCPMIRBFIDSTZJR-UOWHQYPDSA-N
MW599.72 g/mol
LogP3.63
Rot. Bonds6

About N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide

N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 176734096) has the molecular formula C31H33N7O4S and a molecular weight of 599.72 g/mol. Its IUPAC name is N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID176734096
Molecular FormulaC31H33N7O4S
Molecular Weight599.72 g/mol
Exact Mass599.23
IUPAC NameN-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide
SMILESCCN1C(=O)[C@@H](NC(=O)c2ccc3ncsc3c2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
InChIInChI=1S/C31H33N7O4S/c1-2-36-29-25(24(16-3-4-16)26(30(36)40)34-28(39)17-5-6-21-23(13-17)43-15-33-21)27(35-38(29)19-7-9-42-10-8-19)31(41)37-20(14-32)11-18-12-22(18)37/h5-6,13,15-16,18-20,22,24,26H,2-4,7-12H2,1H3,(H,34,39)/t18-,20-,22+,24-,26-/m0/s1
InChIKeyCPMIRBFIDSTZJR-UOWHQYPDSA-N
XLogP3.63
TPSA133.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.72
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide (CID 176734096) is N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide is CCN1C(=O)[C@@H](NC(=O)c2ccc3ncsc3c2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21.
What is the InChIKey of N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is CPMIRBFIDSTZJR-UOWHQYPDSA-N. The full InChI is InChI=1S/C31H33N7O4S/c1-2-36-29-25(24(16-3-4-16)26(30(36)40)34-28(39)17-5-6-21-23(13-17)43-15-33-21)27(35-38(29)19-7-9-42-10-8-19)31(41)37-20(14-32)11-18-12-22(18)37/h5-6,13,15-16,18-20,22,24,26H,2-4,7-12H2,1H3,(H,34,39)/t18-,20-,22+,24-,26-/m0/s1.
What are the key properties of N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide?
N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 599.72 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 176734096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).