(1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H23N5O2S — CID 90431361

IUPAC(1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1C(=O)Cc2ccc(-c3cnc(CC(C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21
InChIInChI=1S/C22H23N5O2S/c1-27-17-7-13(3-2-12(17)8-20(27)28)18-11-24-19(30-18)9-16(10-23)26-22(29)21-14-4-5-15(6-14)25-21/h2-3,7,11,14-16,21,25H,4-6,8-9H2,1H3,(H,26,29)/t14-,15+,16?,21-/m0/s1
InChIKeySTMRZFZITLOXOD-DAGLJCOKSA-N
MW421.53 g/mol
LogP2.02
Rot. Bonds5

About (1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90431361) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is (1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90431361
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name(1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1C(=O)Cc2ccc(-c3cnc(CC(C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21
InChIInChI=1S/C22H23N5O2S/c1-27-17-7-13(3-2-12(17)8-20(27)28)18-11-24-19(30-18)9-16(10-23)26-22(29)21-14-4-5-15(6-14)25-21/h2-3,7,11,14-16,21,25H,4-6,8-9H2,1H3,(H,26,29)/t14-,15+,16?,21-/m0/s1
InChIKeySTMRZFZITLOXOD-DAGLJCOKSA-N
XLogP2.02
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90431361) is (1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1C(=O)Cc2ccc(-c3cnc(CC(C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21.
What is the InChIKey of (1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is STMRZFZITLOXOD-DAGLJCOKSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-27-17-7-13(3-2-12(17)8-20(27)28)18-11-24-19(30-18)9-16(10-23)26-22(29)21-14-4-5-15(6-14)25-21/h2-3,7,11,14-16,21,25H,4-6,8-9H2,1H3,(H,26,29)/t14-,15+,16?,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)-1,3-thiazol-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90431361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).