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

C21H23N3O2S — CID 8871994

IUPAC4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)c1C
InChIInChI=1S/C21H23N3O2S/c1-10-7-12(3)16(8-11(10)2)17-9-27-21(23-17)24-20(26)19-13(4)18(15(6)25)14(5)22-19/h7-9,22H,1-6H3,(H,23,24,26)
InChIKeyPOUIRSCDTKOSHR-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.14
Rot. Bonds4

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

4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide (PubChem CID 8871994) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
PubChem CID8871994
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)c1C
InChIInChI=1S/C21H23N3O2S/c1-10-7-12(3)16(8-11(10)2)17-9-27-21(23-17)24-20(26)19-13(4)18(15(6)25)14(5)22-19/h7-9,22H,1-6H3,(H,23,24,26)
InChIKeyPOUIRSCDTKOSHR-UHFFFAOYSA-N
XLogP5.14
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 36538234
4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 2523404
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 55434940
ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 39015574
3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 7924782
N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
CID 17471299
6-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyridine-3-carboxamide
CID 8005265
4-cyano-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 5198046
4-acetyl-5-methyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-3-propyl-1H-pyrrole-2-carboxamide
CID 112838931
2-methylsulfanyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 8871898
2-chloro-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 32696154
2-(trifluoromethyl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4857176

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide (CID 8871994) is 4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is POUIRSCDTKOSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-10-7-12(3)16(8-11(10)2)17-9-27-21(23-17)24-20(26)19-13(4)18(15(6)25)14(5)22-19/h7-9,22H,1-6H3,(H,23,24,26).
What are the key properties of 4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8871994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).