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-(4-methylpiperazin-1-yl)ethyl]acetamide

C26H32ClN7OS — CID 54588760

IUPAC2-[(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-(4-methylpiperazin-1-yl)ethyl]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CCN(C)CC1)c1nnc(C)n1-2
InChIInChI=1S/C26H32ClN7OS/c1-16-17(2)36-26-23(16)24(19-5-7-20(27)8-6-19)29-21(25-31-30-18(3)34(25)26)15-22(35)28-9-10-33-13-11-32(4)12-14-33/h5-8,21H,9-15H2,1-4H3,(H,28,35)/t21-/m0/s1
InChIKeyCVPIVJUAWTWRAZ-NRFANRHFSA-N
MW526.11 g/mol
LogP3.55
Rot. Bonds6

About 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-(4-methylpiperazin-1-yl)ethyl]acetamide

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-(4-methylpiperazin-1-yl)ethyl]acetamide (PubChem CID 54588760) has the molecular formula C26H32ClN7OS and a molecular weight of 526.11 g/mol. Its IUPAC name is 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-(4-methylpiperazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(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-(4-methylpiperazin-1-yl)ethyl]acetamide
PubChem CID54588760
Molecular FormulaC26H32ClN7OS
Molecular Weight526.11 g/mol
Exact Mass525.21
IUPAC Name2-[(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-(4-methylpiperazin-1-yl)ethyl]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CCN(C)CC1)c1nnc(C)n1-2
InChIInChI=1S/C26H32ClN7OS/c1-16-17(2)36-26-23(16)24(19-5-7-20(27)8-6-19)29-21(25-31-30-18(3)34(25)26)15-22(35)28-9-10-33-13-11-32(4)12-14-33/h5-8,21H,9-15H2,1-4H3,(H,28,35)/t21-/m0/s1
InChIKeyCVPIVJUAWTWRAZ-NRFANRHFSA-N
XLogP3.55
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.11
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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-(4-methylpiperazin-1-yl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(4-methylpiperazin-1-yl)ethyl]acetamide?
The IUPAC name of 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-(4-methylpiperazin-1-yl)ethyl]acetamide (CID 54588760) is 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-(4-methylpiperazin-1-yl)ethyl]acetamide.
What is the SMILES notation for 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-(4-methylpiperazin-1-yl)ethyl]acetamide?
The canonical SMILES for 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-(4-methylpiperazin-1-yl)ethyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CCN(C)CC1)c1nnc(C)n1-2.
What is the InChIKey of 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-(4-methylpiperazin-1-yl)ethyl]acetamide?
The InChIKey is CVPIVJUAWTWRAZ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32ClN7OS/c1-16-17(2)36-26-23(16)24(19-5-7-20(27)8-6-19)29-21(25-31-30-18(3)34(25)26)15-22(35)28-9-10-33-13-11-32(4)12-14-33/h5-8,21H,9-15H2,1-4H3,(H,28,35)/t21-/m0/s1.
What are the key properties of 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-(4-methylpiperazin-1-yl)ethyl]acetamide?
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-(4-methylpiperazin-1-yl)ethyl]acetamide has a molecular weight of 526.11 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(4-methylpiperazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 54588760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).