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

C25H30ClN3OS — CID 58740306

IUPACN-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3ccccc3Cl)n2)n(C2CCCCC2)c1C
InChIInChI=1S/C25H30ClN3OS/c1-3-4-14-27-24(30)20-15-23(29(17(20)2)18-10-6-5-7-11-18)22-16-31-25(28-22)19-12-8-9-13-21(19)26/h8-9,12-13,15-16,18H,3-7,10-11,14H2,1-2H3,(H,27,30)
InChIKeyZUFYYVGBDARAPA-UHFFFAOYSA-N
MW456.06 g/mol
LogP7.28
Rot. Bonds7

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

N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide (PubChem CID 58740306) has the molecular formula C25H30ClN3OS and a molecular weight of 456.06 g/mol. Its IUPAC name is N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide
PubChem CID58740306
Molecular FormulaC25H30ClN3OS
Molecular Weight456.06 g/mol
Exact Mass455.18
IUPAC NameN-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3ccccc3Cl)n2)n(C2CCCCC2)c1C
InChIInChI=1S/C25H30ClN3OS/c1-3-4-14-27-24(30)20-15-23(29(17(20)2)18-10-6-5-7-11-18)22-16-31-25(28-22)19-12-8-9-13-21(19)26/h8-9,12-13,15-16,18H,3-7,10-11,14H2,1-2H3,(H,27,30)
InChIKeyZUFYYVGBDARAPA-UHFFFAOYSA-N
XLogP7.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.06
LogP ≤ 57.28
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-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-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10004068
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide
CID 3834283
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(furan-2-yl)-N-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide
CID 58740433
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3482177
N-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 58740222
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 3861353
5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide
CID 134082530
1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 58740321
N,1-dicyclohexyl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 58740327
N-butan-2-yl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740176

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide?
The IUPAC name of N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide (CID 58740306) is N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide?
The canonical SMILES for N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide is CCCCNC(=O)c1cc(-c2csc(-c3ccccc3Cl)n2)n(C2CCCCC2)c1C.
What is the InChIKey of N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide?
The InChIKey is ZUFYYVGBDARAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3OS/c1-3-4-14-27-24(30)20-15-23(29(17(20)2)18-10-6-5-7-11-18)22-16-31-25(28-22)19-12-8-9-13-21(19)26/h8-9,12-13,15-16,18H,3-7,10-11,14H2,1-2H3,(H,27,30).
What are the key properties of N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide?
N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide has a molecular weight of 456.06 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 58740306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).