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

C24H21N3O2S — CID 2523404

IUPAC4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1C
InChIInChI=1S/C24H21N3O2S/c1-14-21(16(3)28)15(2)25-22(14)23(29)27-24-26-20(13-30-24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13,25H,1-3H3,(H,26,27,29)
InChIKeyGPSAWWSGWSTGLG-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.88
Rot. Bonds5

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

4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide (PubChem CID 2523404) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
PubChem CID2523404
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1C
InChIInChI=1S/C24H21N3O2S/c1-14-21(16(3)28)15(2)25-22(14)23(29)27-24-26-20(13-30-24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13,25H,1-3H3,(H,26,27,29)
InChIKeyGPSAWWSGWSTGLG-UHFFFAOYSA-N
XLogP5.88
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 55434940
4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 8871994
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2535816
4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 36538234
4-acetamido-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2463728
ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 39015574
2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 576996
4-acetyl-5-methyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-3-propyl-1H-pyrrole-2-carboxamide
CID 112838931
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-1H-pyrrole-3-carboxamide
CID 56930773
4-chloro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2332435
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 3308072

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide (CID 2523404) is 4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is GPSAWWSGWSTGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-14-21(16(3)28)15(2)25-22(14)23(29)27-24-26-20(13-30-24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13,25H,1-3H3,(H,26,27,29).
What are the key properties of 4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 5.88, 5 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-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 2523404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).