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

C13H14BrN3OS — CID 66388011

IUPAC2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(C(C)N)n2)cc1Br
InChIInChI=1S/C13H14BrN3OS/c1-7-3-4-9(5-10(7)14)16-12(18)11-6-19-13(17-11)8(2)15/h3-6,8H,15H2,1-2H3,(H,16,18)
InChIKeyKRKSONOFAHHBEC-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.49
Rot. Bonds3

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

2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 66388011) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID66388011
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(C(C)N)n2)cc1Br
InChIInChI=1S/C13H14BrN3OS/c1-7-3-4-9(5-10(7)14)16-12(18)11-6-19-13(17-11)8(2)15/h3-6,8H,15H2,1-2H3,(H,16,18)
InChIKeyKRKSONOFAHHBEC-UHFFFAOYSA-N
XLogP3.49
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-aminoethyl)-N-[3-(dimethylamino)-4-methylphenyl]-1,3-thiazole-4-carboxamide
CID 115377305
2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide
CID 66374568
2-(1-aminoethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66372661
2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide
CID 107805126
2-(1-aminoethyl)-N-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 66390343
2-(1-aminoethyl)-N-(2,4,6-tribromophenyl)-1,3-thiazole-4-carboxamide
CID 66374781
2-(1-aminoethyl)-N-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 66390934
2-(1-aminoethyl)-N-(5-chloro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66373820
2-(1-aminoethyl)-N-(1H-indol-5-yl)-1,3-thiazole-4-carboxamide
CID 66389323
2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
CID 66373632
2-(1-aminoethyl)-N-(3-cyanophenyl)-1,3-thiazole-4-carboxamide
CID 66374193

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide (CID 66388011) is 2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide is Cc1ccc(NC(=O)c2csc(C(C)N)n2)cc1Br.
What is the InChIKey of 2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KRKSONOFAHHBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-7-3-4-9(5-10(7)14)16-12(18)11-6-19-13(17-11)8(2)15/h3-6,8H,15H2,1-2H3,(H,16,18).
What are the key properties of 2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide?
2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 340.25 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66388011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).