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

C25H26ClN7OS — CID 77423268

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]-3-(1-methylimidazol-4-yl)propanamide

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 (PubChem CID 77423268) has the molecular formula C25H26ClN7OS and a molecular weight of 508.05 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]-3-(1-methylimidazol-4-yl)propanamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 77423268
• Molecular Formula: C25H26ClN7OS
• Molecular Weight: 508.05 g/mol
• Exact Mass: 507.16
• IUPAC Name: 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
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CCc1cn(C)cn1)c1nnc(C)n1-2
• InChI: InChI=1S/C25H26ClN7OS/c1-14-15(2)35-25-22(14)23(17-5-7-18(26)8-6-17)29-20(24-31-30-16(3)33(24)25)11-27-21(34)10-9-19-12-32(4)13-28-19/h5-8,12-13,20H,9-11H2,1-4H3,(H,27,34)
• InChIKey: FXGMVCDJPLJVSF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.05
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-3-(1-methylimidazol-4-yl)propanamide?

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]-3-(1-methylimidazol-4-yl)propanamide (CID 77423268) 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]-3-(1-methylimidazol-4-yl)propanamide.

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]-3-(1-methylimidazol-4-yl)propanamide?

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]-3-(1-methylimidazol-4-yl)propanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CCc1cn(C)cn1)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]-3-(1-methylimidazol-4-yl)propanamide?

The InChIKey is FXGMVCDJPLJVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7OS/c1-14-15(2)35-25-22(14)23(17-5-7-18(26)8-6-17)29-20(24-31-30-16(3)33(24)25)11-27-21(34)10-9-19-12-32(4)13-28-19/h5-8,12-13,20H,9-11H2,1-4H3,(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]-3-(1-methylimidazol-4-yl)propanamide?

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 has a molecular weight of 508.05 g/mol, XLogP of 4.28, 6 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]-3-(1-methylimidazol-4-yl)propanamide is sourced from PubChem (CID 77423268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).