4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide

C19H19N3O2S — CID 2085398

IUPAC4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccccc3)c(C)s2)c1C
InChIInChI=1S/C19H19N3O2S/c1-10-15(12(3)23)11(2)20-16(10)18(24)22-19-21-17(13(4)25-19)14-8-6-5-7-9-14/h5-9,20H,1-4H3,(H,21,22,24)
InChIKeyJZCFOJGFDZJGCR-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.52
Rot. Bonds4

About 4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide (PubChem CID 2085398) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide
PubChem CID2085398
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccccc3)c(C)s2)c1C
InChIInChI=1S/C19H19N3O2S/c1-10-15(12(3)23)11(2)20-16(10)18(24)22-19-21-17(13(4)25-19)14-8-6-5-7-9-14/h5-9,20H,1-4H3,(H,21,22,24)
InChIKeyJZCFOJGFDZJGCR-UHFFFAOYSA-N
XLogP4.52
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide (CID 2085398) is 4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccccc3)c(C)s2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is JZCFOJGFDZJGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-10-15(12(3)23)11(2)20-16(10)18(24)22-19-21-17(13(4)25-19)14-8-6-5-7-9-14/h5-9,20H,1-4H3,(H,21,22,24).
What are the key properties of 4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 4.52, 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-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 2085398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).