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

C20H21N3O3S — CID 36538234

IUPAC4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C)cc1-c1csc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)n1
InChIInChI=1S/C20H21N3O3S/c1-10-6-7-16(26-5)14(8-10)15-9-27-20(22-15)23-19(25)18-11(2)17(13(4)24)12(3)21-18/h6-9,21H,1-5H3,(H,22,23,25)
InChIKeyCDIBMULXUFOJGZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.53
Rot. Bonds5

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

4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 36538234) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID36538234
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C)cc1-c1csc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)n1
InChIInChI=1S/C20H21N3O3S/c1-10-6-7-16(26-5)14(8-10)15-9-27-20(22-15)23-19(25)18-11(2)17(13(4)24)12(3)21-18/h6-9,21H,1-5H3,(H,22,23,25)
InChIKeyCDIBMULXUFOJGZ-UHFFFAOYSA-N
XLogP4.53
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 8871994
N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-2,4,5-trimethylfuran-3-carboxamide
CID 35889009
methyl 4-[[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 26723703
N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 17417503
4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 2523404
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2,4,5-trimethoxybenzamide
CID 8838918
4-acetyl-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 40953604
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 55434940
2-chloro-4-fluoro-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 26723626
N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-(methylsulfonylmethyl)benzamide
CID 26723789
4-acetyl-N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2519212
N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55415660

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 36538234) is 4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is COc1ccc(C)cc1-c1csc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)n1.
What is the InChIKey of 4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is CDIBMULXUFOJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-10-6-7-16(26-5)14(8-10)15-9-27-20(22-15)23-19(25)18-11(2)17(13(4)24)12(3)21-18/h6-9,21H,1-5H3,(H,22,23,25).
What are the key properties of 4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 36538234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).