1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea

C39H34F4N10O4S4 — CID 87417251

IUPAC1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea
SMILESO=C(c1cc(F)ccc1N(C(=O)Nc1ncc(Sc2ncc[nH]2)s1)N(C(=O)Nc1ncc(Sc2ncc[nH]2)s1)c1ccc(C(F)(F)F)cc1C(=O)C1CCCC1)C1CCCC1
InChIInChI=1S/C39H34F4N10O4S4/c40-24-10-12-28(26(18-24)32(55)22-7-3-4-8-22)53(38(57)51-36-49-20-30(61-36)59-34-46-15-16-47-34)52(37(56)50-35-48-19-29(60-35)58-33-44-13-14-45-33)27-11-9-23(39(41,42)43)17-25(27)31(54)21-5-1-2-6-21/h9-22H,1-8H2,(H,44,45)(H,46,47)(H,48,50,56)(H,49,51,57)
InChIKeyQTYLQXYXYCEPIY-UHFFFAOYSA-N
MW911.03 g/mol
LogP10.94
Rot. Bonds12

About 1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea

1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea (PubChem CID 87417251) has the molecular formula C39H34F4N10O4S4 and a molecular weight of 911.03 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea
PubChem CID87417251
Molecular FormulaC39H34F4N10O4S4
Molecular Weight911.03 g/mol
Exact Mass910.16
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea
SMILESO=C(c1cc(F)ccc1N(C(=O)Nc1ncc(Sc2ncc[nH]2)s1)N(C(=O)Nc1ncc(Sc2ncc[nH]2)s1)c1ccc(C(F)(F)F)cc1C(=O)C1CCCC1)C1CCCC1
InChIInChI=1S/C39H34F4N10O4S4/c40-24-10-12-28(26(18-24)32(55)22-7-3-4-8-22)53(38(57)51-36-49-20-30(61-36)59-34-46-15-16-47-34)52(37(56)50-35-48-19-29(60-35)58-33-44-13-14-45-33)27-11-9-23(39(41,42)43)17-25(27)31(54)21-5-1-2-6-21/h9-22H,1-8H2,(H,44,45)(H,46,47)(H,48,50,56)(H,49,51,57)
InChIKeyQTYLQXYXYCEPIY-UHFFFAOYSA-N
XLogP10.94
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.03
LogP ≤ 510.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea (CID 87417251) is 1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea is O=C(c1cc(F)ccc1N(C(=O)Nc1ncc(Sc2ncc[nH]2)s1)N(C(=O)Nc1ncc(Sc2ncc[nH]2)s1)c1ccc(C(F)(F)F)cc1C(=O)C1CCCC1)C1CCCC1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea?
The InChIKey is QTYLQXYXYCEPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F4N10O4S4/c40-24-10-12-28(26(18-24)32(55)22-7-3-4-8-22)53(38(57)51-36-49-20-30(61-36)59-34-46-15-16-47-34)52(37(56)50-35-48-19-29(60-35)58-33-44-13-14-45-33)27-11-9-23(39(41,42)43)17-25(27)31(54)21-5-1-2-6-21/h9-22H,1-8H2,(H,44,45)(H,46,47)(H,48,50,56)(H,49,51,57).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea?
1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea has a molecular weight of 911.03 g/mol, XLogP of 10.94, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-fluoro-N-[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87417251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).