N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide

C27H25N7O3S2 — CID 146193404

About N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide

N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide (PubChem CID 146193404) has the molecular formula C27H25N7O3S2 and a molecular weight of 559.68 g/mol. Its IUPAC name is N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide
• PubChem CID: 146193404
• Molecular Formula: C27H25N7O3S2
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.15
• IUPAC Name: N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide
• SMILES: N#CCC1CCC(n2c(NC(=O)Cc3cscn3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
• InChI: InChI=1S/C27H25N7O3S2/c28-12-10-18-6-8-20(9-7-18)34-25-22-11-13-33(39(36,37)21-4-2-1-3-5-21)26(22)29-15-23(25)31-27(34)32-24(35)14-19-16-38-17-30-19/h1-5,11,13,15-18,20H,6-10,14H2,(H,31,32,35)
• InChIKey: ROMUWDFSIPUZPD-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 135.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide?

The IUPAC name of N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide (CID 146193404) is N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide.

What is the SMILES notation for N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide?

The canonical SMILES for N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide is N#CCC1CCC(n2c(NC(=O)Cc3cscn3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1.

What is the InChIKey of N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide?

The InChIKey is ROMUWDFSIPUZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3S2/c28-12-10-18-6-8-20(9-7-18)34-25-22-11-13-33(39(36,37)21-4-2-1-3-5-21)26(22)29-15-23(25)31-27(34)32-24(35)14-19-16-38-17-30-19/h1-5,11,13,15-18,20H,6-10,14H2,(H,31,32,35).

What are the key properties of N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide?

N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide has a molecular weight of 559.68 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 146193404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).