N-[3-(3-aminopropyl)phenyl]-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]acetamide

C28H29ClN6OS — CID 168938453

IUPACN-[3-(3-aminopropyl)phenyl]-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]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cccc(CCCN)c1)c1nnc(C)n1-2
InChIInChI=1S/C28H29ClN6OS/c1-16-17(2)37-28-25(16)26(20-9-11-21(29)12-10-20)32-23(27-34-33-18(3)35(27)28)15-24(36)31-22-8-4-6-19(14-22)7-5-13-30/h4,6,8-12,14,23H,5,7,13,15,30H2,1-3H3,(H,31,36)/t23-/m0/s1
InChIKeyYSPZGNURKMJVMO-QHCPKHFHSA-N
MW533.10 g/mol
LogP5.72
Rot. Bonds7

About N-[3-(3-aminopropyl)phenyl]-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]acetamide

N-[3-(3-aminopropyl)phenyl]-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]acetamide (PubChem CID 168938453) has the molecular formula C28H29ClN6OS and a molecular weight of 533.10 g/mol. Its IUPAC name is N-[3-(3-aminopropyl)phenyl]-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]acetamide.

Molecular Properties

Compound NameN-[3-(3-aminopropyl)phenyl]-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]acetamide
PubChem CID168938453
Molecular FormulaC28H29ClN6OS
Molecular Weight533.10 g/mol
Exact Mass532.18
IUPAC NameN-[3-(3-aminopropyl)phenyl]-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]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cccc(CCCN)c1)c1nnc(C)n1-2
InChIInChI=1S/C28H29ClN6OS/c1-16-17(2)37-28-25(16)26(20-9-11-21(29)12-10-20)32-23(27-34-33-18(3)35(27)28)15-24(36)31-22-8-4-6-19(14-22)7-5-13-30/h4,6,8-12,14,23H,5,7,13,15,30H2,1-3H3,(H,31,36)/t23-/m0/s1
InChIKeyYSPZGNURKMJVMO-QHCPKHFHSA-N
XLogP5.72
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.10
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(3-aminopropyl)phenyl]-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]acetamide with MolForge

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Related Compounds

N-[3-(3-aminopropyl)phenyl]-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]acetamide;hydrochloride
CID 169003690
N-[3-(3-amino-4-hydroxybutyl)phenyl]-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]acetamide;hydrochloride
CID 169003659
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-(4-methylphenyl)acetamide
CID 154688520
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-(4-methylphenyl)acetamide;ethane
CID 154688519
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-(5-hydroxy-3-pyridinyl)acetamide
CID 156823826
N-(7-aminoheptyl)-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]acetamide;hydrochloride
CID 169003593
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-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide
CID 155017100
N-[4-[[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]acetyl]amino]phenyl]-N'-hydroxyoctanediamide
CID 146035918
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-ethylacetamide
CID 19704975
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;ethane
CID 163299599
N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]acetyl]amino]octanamide
CID 168938545
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]acetamide
CID 124581723

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopropyl)phenyl]-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]acetamide?
The IUPAC name of N-[3-(3-aminopropyl)phenyl]-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]acetamide (CID 168938453) is N-[3-(3-aminopropyl)phenyl]-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]acetamide.
What is the SMILES notation for N-[3-(3-aminopropyl)phenyl]-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]acetamide?
The canonical SMILES for N-[3-(3-aminopropyl)phenyl]-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]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cccc(CCCN)c1)c1nnc(C)n1-2.
What is the InChIKey of N-[3-(3-aminopropyl)phenyl]-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]acetamide?
The InChIKey is YSPZGNURKMJVMO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29ClN6OS/c1-16-17(2)37-28-25(16)26(20-9-11-21(29)12-10-20)32-23(27-34-33-18(3)35(27)28)15-24(36)31-22-8-4-6-19(14-22)7-5-13-30/h4,6,8-12,14,23H,5,7,13,15,30H2,1-3H3,(H,31,36)/t23-/m0/s1.
What are the key properties of N-[3-(3-aminopropyl)phenyl]-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]acetamide?
N-[3-(3-aminopropyl)phenyl]-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]acetamide has a molecular weight of 533.10 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopropyl)phenyl]-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]acetamide is sourced from PubChem (CID 168938453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).