1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea

C42H48N16O9S4 — CID 87417195

About 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea

1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea (PubChem CID 87417195) has the molecular formula C42H48N16O9S4 and a molecular weight of 1049.22 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea
• PubChem CID: 87417195
• Molecular Formula: C42H48N16O9S4
• Molecular Weight: 1049.22 g/mol
• Exact Mass: 1048.27
• IUPAC Name: 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea
• SMILES: CN(C)c1ccc(N(C(=O)Nc2ncc(S(=O)(=O)c3nnnn3C)s2)N(C(=O)Nc2ncc(S(=O)(=O)c3nnnn3C)s2)c2ccc(N3CCOCC3)cc2C(=O)C2CCCC2)c(C(=O)C2CCCC2)c1
• InChI: InChI=1S/C42H48N16O9S4/c1-53(2)27-13-15-31(29(21-27)35(59)25-9-5-6-10-25)57(39(61)45-37-43-23-33(68-37)70(63,64)41-47-49-51-54(41)3)58(40(62)46-38-44-24-34(69-38)71(65,66)42-48-50-52-55(42)4)32-16-14-28(56-17-19-67-20-18-56)22-30(32)36(60)26-11-7-8-12-26/h13-16,21-26H,5-12,17-20H2,1-4H3,(H,43,45,61)(H,44,46,62)
• InChIKey: VEKNSBJNCZXSBA-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 295.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.22
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea?

The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea (CID 87417195) is 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea?

The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea is CN(C)c1ccc(N(C(=O)Nc2ncc(S(=O)(=O)c3nnnn3C)s2)N(C(=O)Nc2ncc(S(=O)(=O)c3nnnn3C)s2)c2ccc(N3CCOCC3)cc2C(=O)C2CCCC2)c(C(=O)C2CCCC2)c1.

What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea?

The InChIKey is VEKNSBJNCZXSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N16O9S4/c1-53(2)27-13-15-31(29(21-27)35(59)25-9-5-6-10-25)57(39(61)45-37-43-23-33(68-37)70(63,64)41-47-49-51-54(41)3)58(40(62)46-38-44-24-34(69-38)71(65,66)42-48-50-52-55(42)4)32-16-14-28(56-17-19-67-20-18-56)22-30(32)36(60)26-11-7-8-12-26/h13-16,21-26H,5-12,17-20H2,1-4H3,(H,43,45,61)(H,44,46,62).

What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea?

1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea has a molecular weight of 1049.22 g/mol, XLogP of 4.65, 14 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87417195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).