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

C25H30ClN5OS — CID 163298963

IUPAC(9R,13S)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
SMILESCCCN(CCC)C(=O)[C@@H]1Cc2sc3c(c2C1)[C@H](c1ccccc1Cl)NCc1nnc(C)n1-3
InChIInChI=1S/C25H30ClN5OS/c1-4-10-30(11-5-2)24(32)16-12-18-20(13-16)33-25-22(18)23(17-8-6-7-9-19(17)26)27-14-21-29-28-15(3)31(21)25/h6-9,16,23,27H,4-5,10-14H2,1-3H3/t16-,23-/m0/s1
InChIKeySRSDESIHDZXJNW-HJPURHCSSA-N
MW484.07 g/mol
LogP4.85
Rot. Bonds6

About (9R,13S)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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 163298963) has the molecular formula C25H30ClN5OS and a molecular weight of 484.07 g/mol. Its IUPAC name is (9R,13S)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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 CID163298963
Molecular FormulaC25H30ClN5OS
Molecular Weight484.07 g/mol
Exact Mass483.19
IUPAC Name(9R,13S)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
SMILESCCCN(CCC)C(=O)[C@@H]1Cc2sc3c(c2C1)[C@H](c1ccccc1Cl)NCc1nnc(C)n1-3
InChIInChI=1S/C25H30ClN5OS/c1-4-10-30(11-5-2)24(32)16-12-18-20(13-16)33-25-22(18)23(17-8-6-7-9-19(17)26)27-14-21-29-28-15(3)31(21)25/h6-9,16,23,27H,4-5,10-14H2,1-3H3/t16-,23-/m0/s1
InChIKeySRSDESIHDZXJNW-HJPURHCSSA-N
XLogP4.85
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.07
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R,13S)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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

(6-(2-Chlorophenyl)-8,9-dihydro-1-methyl-4H,7H-cyclopenta(4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-8-yl)-4-morpholinylmethanone
CID 65923
Ro-6870810
CID 54670351
WO2022101377, Example 50
CID 164607720
(S)-2-(4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(2-(4-methylpiperazin-1-yl)ethyl)acetamide
CID 54588760
WO2022101377, Example 14
CID 163298826
Web 2347
CID 3081067
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide
CID 19704933
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 54588805
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide
CID 126693091
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide
CID 126693092
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide
CID 156027024
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide
CID 156027025

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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 163298963) is (9R,13S)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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 CCCN(CCC)C(=O)[C@@H]1Cc2sc3c(c2C1)[C@H](c1ccccc1Cl)NCc1nnc(C)n1-3.
What is the InChIKey of (9R,13S)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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 SRSDESIHDZXJNW-HJPURHCSSA-N. The full InChI is InChI=1S/C25H30ClN5OS/c1-4-10-30(11-5-2)24(32)16-12-18-20(13-16)33-25-22(18)23(17-8-6-7-9-19(17)26)27-14-21-29-28-15(3)31(21)25/h6-9,16,23,27H,4-5,10-14H2,1-3H3/t16-,23-/m0/s1.
What are the key properties of (9R,13S)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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 484.07 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-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 163298963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).