2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

C18H19N3OS — CID 86983280

IUPAC2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(C)n(-c3nccs3)c2C)cc1
InChIInChI=1S/C18H19N3OS/c1-12-4-6-15(7-5-12)11-20-17(22)16-10-13(2)21(14(16)3)18-19-8-9-23-18/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyVVXYBRXGGXMARX-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.79
Rot. Bonds4

About 2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 86983280) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID86983280
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(C)n(-c3nccs3)c2C)cc1
InChIInChI=1S/C18H19N3OS/c1-12-4-6-15(7-5-12)11-20-17(22)16-10-13(2)21(14(16)3)18-19-8-9-23-18/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyVVXYBRXGGXMARX-UHFFFAOYSA-N
XLogP3.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86928811
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78901016
N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78886012
2,5-dimethyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78901608
N-[[3-(ethylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78899591
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78902769
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 87019841
2,5-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78899764
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78865220
methyl 5-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 78865023
2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78900172
N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 30045985

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 86983280) is 2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is Cc1ccc(CNC(=O)c2cc(C)n(-c3nccs3)c2C)cc1.
What is the InChIKey of 2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is VVXYBRXGGXMARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-12-4-6-15(7-5-12)11-20-17(22)16-10-13(2)21(14(16)3)18-19-8-9-23-18/h4-10H,11H2,1-3H3,(H,20,22).
What are the key properties of 2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 325.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 86983280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).