2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide

C20H21N3O2S — CID 9232946

IUPAC2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide
SMILESCC(=O)c1c(C)[nH]c(-c2csc(CC(=O)NCc3ccccc3)n2)c1C
InChIInChI=1S/C20H21N3O2S/c1-12-19(14(3)24)13(2)22-20(12)16-11-26-18(23-16)9-17(25)21-10-15-7-5-4-6-8-15/h4-8,11,22H,9-10H2,1-3H3,(H,21,25)
InChIKeyGIIAIKFEZMTNSJ-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.82
Rot. Bonds6

About 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide

2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide (PubChem CID 9232946) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide
PubChem CID9232946
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide
SMILESCC(=O)c1c(C)[nH]c(-c2csc(CC(=O)NCc3ccccc3)n2)c1C
InChIInChI=1S/C20H21N3O2S/c1-12-19(14(3)24)13(2)22-20(12)16-11-26-18(23-16)9-17(25)21-10-15-7-5-4-6-8-15/h4-8,11,22H,9-10H2,1-3H3,(H,21,25)
InChIKeyGIIAIKFEZMTNSJ-UHFFFAOYSA-N
XLogP3.82
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8962858
N-benzyl-2-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide
CID 17469813
N-benzyl-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 9232879
1-[5-[2-(3-methoxypropyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 47411265
N-benzyl-2-[4-(4-propylphenyl)-1,3-thiazol-2-yl]acetamide
CID 9233048
2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
N-[4-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]phenyl]butanamide
CID 9233346
ethyl 2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazole-4-carboxylate
CID 99816625
1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 8964900
N-benzyl-2-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 9233028
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-benzylacetamide
CID 9232883
N-(furan-2-ylmethyl)-2-[4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazol-2-yl]acetamide
CID 33401026

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide?
The IUPAC name of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide (CID 9232946) is 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide.
What is the SMILES notation for 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide?
The canonical SMILES for 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide is CC(=O)c1c(C)[nH]c(-c2csc(CC(=O)NCc3ccccc3)n2)c1C.
What is the InChIKey of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide?
The InChIKey is GIIAIKFEZMTNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-12-19(14(3)24)13(2)22-20(12)16-11-26-18(23-16)9-17(25)21-10-15-7-5-4-6-8-15/h4-8,11,22H,9-10H2,1-3H3,(H,21,25).
What are the key properties of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide?
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide has a molecular weight of 367.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide is sourced from PubChem (CID 9232946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).