(9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide

C24H24ClN5OS — CID 163298941

IUPAC(9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1[C@H](c1ccccc1Cl)NC2)C[C@H](C(=O)NC12CC(C1)C2)C3
InChIInChI=1S/C24H24ClN5OS/c1-12-28-29-19-11-26-21(15-4-2-3-5-17(15)25)20-16-6-14(7-18(16)32-23(20)30(12)19)22(31)27-24-8-13(9-24)10-24/h2-5,13-14,21,26H,6-11H2,1H3,(H,27,31)/t13?,14-,21-,24?/m0/s1
InChIKeyUPUHBXLMTCVFAA-BQMLCDPKSA-N
MW466.01 g/mol
LogP3.87
Rot. Bonds3

About (9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide

(9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide (PubChem CID 163298941) has the molecular formula C24H24ClN5OS and a molecular weight of 466.01 g/mol. Its IUPAC name is (9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide.

Molecular Properties

Compound Name(9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
PubChem CID163298941
Molecular FormulaC24H24ClN5OS
Molecular Weight466.01 g/mol
Exact Mass465.14
IUPAC Name(9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1[C@H](c1ccccc1Cl)NC2)C[C@H](C(=O)NC12CC(C1)C2)C3
InChIInChI=1S/C24H24ClN5OS/c1-12-28-29-19-11-26-21(15-4-2-3-5-17(15)25)20-16-6-14(7-18(16)32-23(20)30(12)19)22(31)27-24-8-13(9-24)10-24/h2-5,13-14,21,26H,6-11H2,1H3,(H,27,31)/t13?,14-,21-,24?/m0/s1
InChIKeyUPUHBXLMTCVFAA-BQMLCDPKSA-N
XLogP3.87
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid
CID 163298890
(9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 163298786
(9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 164607717
(9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 163298798
[3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
CID 163298854
methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate
CID 14071270
(13S)-9-(2-chlorophenyl)-3-methyl-N-propylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
CID 168814184
methyl 9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxylate
CID 168814204
(13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
CID 168814177
9-(2-fluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylic acid
CID 163298807
(13S)-9-(2-chlorophenyl)-N-(6,6-dimethyloxan-3-yl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
CID 168814247
7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
CID 18917646

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The IUPAC name of (9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide (CID 163298941) is (9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide.
What is the SMILES notation for (9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The canonical SMILES for (9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide is Cc1nnc2n1-c1sc3c(c1[C@H](c1ccccc1Cl)NC2)C[C@H](C(=O)NC12CC(C1)C2)C3.
What is the InChIKey of (9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The InChIKey is UPUHBXLMTCVFAA-BQMLCDPKSA-N. The full InChI is InChI=1S/C24H24ClN5OS/c1-12-28-29-19-11-26-21(15-4-2-3-5-17(15)25)20-16-6-14(7-18(16)32-23(20)30(12)19)22(31)27-24-8-13(9-24)10-24/h2-5,13-14,21,26H,6-11H2,1H3,(H,27,31)/t13?,14-,21-,24?/m0/s1.
What are the key properties of (9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
(9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide has a molecular weight of 466.01 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide is sourced from PubChem (CID 163298941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).