N-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide

C25H30ClN7OS — CID 54756078

IUPACN-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CN1CCN(C)CC1)c1nnc(C)n1-2
InChIInChI=1S/C25H30ClN7OS/c1-15-16(2)35-25-22(15)23(18-5-7-19(26)8-6-18)28-20(24-30-29-17(3)33(24)25)13-27-21(34)14-32-11-9-31(4)10-12-32/h5-8,20H,9-14H2,1-4H3,(H,27,34)
InChIKeyVIJVGWUMKHSZHN-UHFFFAOYSA-N
MW512.08 g/mol
LogP3.16
Rot. Bonds5

About N-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 54756078) has the molecular formula C25H30ClN7OS and a molecular weight of 512.08 g/mol. Its IUPAC name is N-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID54756078
Molecular FormulaC25H30ClN7OS
Molecular Weight512.08 g/mol
Exact Mass511.19
IUPAC NameN-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CN1CCN(C)CC1)c1nnc(C)n1-2
InChIInChI=1S/C25H30ClN7OS/c1-15-16(2)35-25-22(15)23(18-5-7-19(26)8-6-18)28-20(24-30-29-17(3)33(24)25)13-27-21(34)14-32-11-9-31(4)10-12-32/h5-8,20H,9-14H2,1-4H3,(H,27,34)
InChIKeyVIJVGWUMKHSZHN-UHFFFAOYSA-N
XLogP3.16
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.08
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide with MolForge

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Related Compounds

N-[3-[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]propyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 123339069
1-[(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]-4-(4-methylpiperazin-1-yl)butan-2-one
CID 159114850
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]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol
CID 123955659
N-[[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]methyl]-3-(1-methylimidazol-4-yl)propanamide
CID 77423268
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-(cyclobutylmethyl)acetamide
CID 131977792
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
N-[[(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]methyl]-2-(4-methylpiperazin-1-yl)acetamide;N-[[(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]methyl]-4-(4-methylpiperazin-1-yl)butanamide;N-[[(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]methyl]-3-pyridin-3-ylpropanamide;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-pyrrol-1-ylpropyl)acetamide
CID 162073827
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-(2-hydroxyethyl)acetamide
CID 19704974
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-(2-morpholin-4-ylethyl)acetamide
CID 54588802
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
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-prop-2-ynylacetamide
CID 139036033
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-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 54756078) is N-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CN1CCN(C)CC1)c1nnc(C)n1-2.
What is the InChIKey of N-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is VIJVGWUMKHSZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7OS/c1-15-16(2)35-25-22(15)23(18-5-7-19(26)8-6-18)28-20(24-30-29-17(3)33(24)25)13-27-21(34)14-32-11-9-31(4)10-12-32/h5-8,20H,9-14H2,1-4H3,(H,27,34).
What are the key properties of N-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 512.08 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[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]methyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 54756078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).