N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

C26H32FN3OS — CID 10004068

IUPACN-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3ccccc3F)n2)n(CC2CCCCC2)c1C
InChIInChI=1S/C26H32FN3OS/c1-3-4-14-28-25(31)21-15-24(30(18(21)2)16-19-10-6-5-7-11-19)23-17-32-26(29-23)20-12-8-9-13-22(20)27/h8-9,12-13,15,17,19H,3-7,10-11,14,16H2,1-2H3,(H,28,31)
InChIKeyQYRSCTONSSNXNZ-UHFFFAOYSA-N
MW453.63 g/mol
LogP6.84
Rot. Bonds8

About N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 10004068) has the molecular formula C26H32FN3OS and a molecular weight of 453.63 g/mol. Its IUPAC name is N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
PubChem CID10004068
Molecular FormulaC26H32FN3OS
Molecular Weight453.63 g/mol
Exact Mass453.23
IUPAC NameN-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3ccccc3F)n2)n(CC2CCCCC2)c1C
InChIInChI=1S/C26H32FN3OS/c1-3-4-14-28-25(31)21-15-24(30(18(21)2)16-19-10-6-5-7-11-19)23-17-32-26(29-23)20-12-8-9-13-22(20)27/h8-9,12-13,15,17,19H,3-7,10-11,14,16H2,1-2H3,(H,28,31)
InChIKeyQYRSCTONSSNXNZ-UHFFFAOYSA-N
XLogP6.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-1-(cyclohexylmethyl)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10074848
N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 10022081
N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide
CID 58740306
1-(cyclohexylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081994
1-(cyclohexylmethyl)-N-(2-ethylhexyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3828837
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide
CID 3834283
N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 5009040
N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998936
ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5010949
N-butyl-1-(cyclohexylmethyl)-5-[4-(2,2-difluoroethoxy)phenyl]-2-methylpyrrole-3-carboxamide
CID 153011506
1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3765067
N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 4983884

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 10004068) is N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is CCCCNC(=O)c1cc(-c2csc(-c3ccccc3F)n2)n(CC2CCCCC2)c1C.
What is the InChIKey of N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The InChIKey is QYRSCTONSSNXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3OS/c1-3-4-14-28-25(31)21-15-24(30(18(21)2)16-19-10-6-5-7-11-19)23-17-32-26(29-23)20-12-8-9-13-22(20)27/h8-9,12-13,15,17,19H,3-7,10-11,14,16H2,1-2H3,(H,28,31).
What are the key properties of N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 453.63 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 10004068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).