N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

C16H15BrN4OS — CID 47047800

IUPACN-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(-c2cnn(C)c2)n1)c1ccccc1Br
InChIInChI=1S/C16H15BrN4OS/c1-10(12-5-3-4-6-13(12)17)19-15(22)14-9-23-16(20-14)11-7-18-21(2)8-11/h3-10H,1-2H3,(H,19,22)
InChIKeyTTXDKBJTNVBPIT-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.80
Rot. Bonds4

About N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 47047800) has the molecular formula C16H15BrN4OS and a molecular weight of 391.29 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID47047800
Molecular FormulaC16H15BrN4OS
Molecular Weight391.29 g/mol
Exact Mass390.01
IUPAC NameN-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(-c2cnn(C)c2)n1)c1ccccc1Br
InChIInChI=1S/C16H15BrN4OS/c1-10(12-5-3-4-6-13(12)17)19-15(22)14-9-23-16(20-14)11-7-18-21(2)8-11/h3-10H,1-2H3,(H,19,22)
InChIKeyTTXDKBJTNVBPIT-UHFFFAOYSA-N
XLogP3.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 94442508
(2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119363400
N-(2-benzamidophenyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55933624
N-[2-(N-methylanilino)propyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55791148
2-(1-phenylpyrazol-4-yl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 176630308
N-(2-hydroxyethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 78887275
N-(2-hydroxy-2,3-dimethylbutyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 111484287
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 94019812
2-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119187518
N-[1-(2-methylphenyl)ethyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 43013699
N'-benzyl-2-(1-methylpyrazol-4-yl)-N'-phenyl-1,3-thiazole-4-carbohydrazide
CID 55786551
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 87002068

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 47047800) is N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is CC(NC(=O)c1csc(-c2cnn(C)c2)n1)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is TTXDKBJTNVBPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS/c1-10(12-5-3-4-6-13(12)17)19-15(22)14-9-23-16(20-14)11-7-18-21(2)8-11/h3-10H,1-2H3,(H,19,22).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 391.29 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 47047800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).