N-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

C21H31N3OS — CID 3863507

IUPACN-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCc1nc(-c2cc(C(=O)NCC3CCCCC3)c(C)n2CC(C)C)cs1
InChIInChI=1S/C21H31N3OS/c1-14(2)12-24-15(3)18(10-20(24)19-13-26-16(4)23-19)21(25)22-11-17-8-6-5-7-9-17/h10,13-14,17H,5-9,11-12H2,1-4H3,(H,22,25)
InChIKeyVLPNTKSTCNNLOQ-UHFFFAOYSA-N
MW373.57 g/mol
LogP5.19
Rot. Bonds6

About N-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

N-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 3863507) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
PubChem CID3863507
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC NameN-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCc1nc(-c2cc(C(=O)NCC3CCCCC3)c(C)n2CC(C)C)cs1
InChIInChI=1S/C21H31N3OS/c1-14(2)12-24-15(3)18(10-20(24)19-13-26-16(4)23-19)21(25)22-11-17-8-6-5-7-9-17/h10,13-14,17H,5-9,11-12H2,1-4H3,(H,22,25)
InChIKeyVLPNTKSTCNNLOQ-UHFFFAOYSA-N
XLogP5.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3765066
2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)-N-prop-2-enylpyrrole-3-carboxamide
CID 3870206
ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3676562
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide
CID 3834283
N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3679814
N-(2-methoxyethyl)-1-(3-methoxypropyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3476879
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 3861353
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3871100
N-butan-2-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide
CID 3528962
N-butan-2-yl-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3848939
N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10004068
N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide
CID 3524683

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 3863507) is N-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is Cc1nc(-c2cc(C(=O)NCC3CCCCC3)c(C)n2CC(C)C)cs1.
What is the InChIKey of N-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is VLPNTKSTCNNLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-14(2)12-24-15(3)18(10-20(24)19-13-26-16(4)23-19)21(25)22-11-17-8-6-5-7-9-17/h10,13-14,17H,5-9,11-12H2,1-4H3,(H,22,25).
What are the key properties of N-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
N-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 373.57 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 3863507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).