2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide

C18H16BrN3O2S2 — CID 60549928

IUPAC2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1cccc(NC(=O)c2csc(-c3cc(Br)cs3)n2)c1
InChIInChI=1S/C18H16BrN3O2S2/c1-2-6-20-16(23)11-4-3-5-13(7-11)21-17(24)14-10-26-18(22-14)15-8-12(19)9-25-15/h3-5,7-10H,2,6H2,1H3,(H,20,23)(H,21,24)
InChIKeyFQNYNKZHQXZHON-UHFFFAOYSA-N
MW450.38 g/mol
LogP5.03
Rot. Bonds6

About 2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide

2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 60549928) has the molecular formula C18H16BrN3O2S2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID60549928
Molecular FormulaC18H16BrN3O2S2
Molecular Weight450.38 g/mol
Exact Mass448.99
IUPAC Name2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1cccc(NC(=O)c2csc(-c3cc(Br)cs3)n2)c1
InChIInChI=1S/C18H16BrN3O2S2/c1-2-6-20-16(23)11-4-3-5-13(7-11)21-17(24)14-10-26-18(22-14)15-8-12(19)9-25-15/h3-5,7-10H,2,6H2,1H3,(H,20,23)(H,21,24)
InChIKeyFQNYNKZHQXZHON-UHFFFAOYSA-N
XLogP5.03
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 63048189
3-[[2-(4-bromoanilino)acetyl]amino]-N-propylbenzamide
CID 54811111
N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide
CID 51122885
7-bromo-N-[3-(propylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 46465492
2-(4-bromothiophen-2-yl)-N-(3,5-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 52714960
N-[3-(diethylcarbamoyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 38823864
2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide
CID 52816467
N-(3-acetylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 18197950
3-(ethylamino)-N-propylbenzamide
CID 43676038
5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235171
3-amino-N-[3-(propylcarbamoyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806832
3-N-(3-acetamidophenyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 109050420

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide (CID 60549928) is 2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide is CCCNC(=O)c1cccc(NC(=O)c2csc(-c3cc(Br)cs3)n2)c1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FQNYNKZHQXZHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S2/c1-2-6-20-16(23)11-4-3-5-13(7-11)21-17(24)14-10-26-18(22-14)15-8-12(19)9-25-15/h3-5,7-10H,2,6H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide?
2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 450.38 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 60549928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).