2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide

C13H11BrN4OS — CID 66388871

IUPAC2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)Nc2ccc(C#N)cc2Br)cs1
InChIInChI=1S/C13H11BrN4OS/c1-7(16)13-18-11(6-20-13)12(19)17-10-3-2-8(5-15)4-9(10)14/h2-4,6-7H,16H2,1H3,(H,17,19)
InChIKeyGATFTQUFQBCWOG-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.05
Rot. Bonds3

About 2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide

2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 66388871) has the molecular formula C13H11BrN4OS and a molecular weight of 351.23 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide
PubChem CID66388871
Molecular FormulaC13H11BrN4OS
Molecular Weight351.23 g/mol
Exact Mass349.98
IUPAC Name2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)Nc2ccc(C#N)cc2Br)cs1
InChIInChI=1S/C13H11BrN4OS/c1-7(16)13-18-11(6-20-13)12(19)17-10-3-2-8(5-15)4-9(10)14/h2-4,6-7H,16H2,1H3,(H,17,19)
InChIKeyGATFTQUFQBCWOG-UHFFFAOYSA-N
XLogP3.05
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-aminoethyl)-N-(3-cyanophenyl)-1,3-thiazole-4-carboxamide
CID 66374193
2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide
CID 66374568
2-(1-aminoethyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66390995
2-(1-aminoethyl)-N-(5-chloro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66373820
2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
N-(2-chloro-4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 103799721
6-[(2-bromo-4-cyanophenyl)carbamoyl]pyridine-2-carboxylic acid
CID 107792674
2-(1-aminoethyl)-N-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66388427
3-amino-N-(2-bromo-4-cyanophenyl)thiophene-2-carboxamide
CID 114002425
2-(1-aminoethyl)-N-(5-bromo-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66374394
2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide
CID 107805126
2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
CID 66373632

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide (CID 66388871) is 2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide is CC(N)c1nc(C(=O)Nc2ccc(C#N)cc2Br)cs1.
What is the InChIKey of 2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is GATFTQUFQBCWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4OS/c1-7(16)13-18-11(6-20-13)12(19)17-10-3-2-8(5-15)4-9(10)14/h2-4,6-7H,16H2,1H3,(H,17,19).
What are the key properties of 2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide?
2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 351.23 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-N-(2-bromo-4-cyanophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66388871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).