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

C12H12BrN3OS — CID 66374568

IUPAC2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)Nc2ccc(Br)cc2)cs1
InChIInChI=1S/C12H12BrN3OS/c1-7(14)12-16-10(6-18-12)11(17)15-9-4-2-8(13)3-5-9/h2-7H,14H2,1H3,(H,15,17)
InChIKeyKJHBADNMHYRQAG-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.18
Rot. Bonds3

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

2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 66374568) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide
PubChem CID66374568
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)Nc2ccc(Br)cc2)cs1
InChIInChI=1S/C12H12BrN3OS/c1-7(14)12-16-10(6-18-12)11(17)15-9-4-2-8(13)3-5-9/h2-7H,14H2,1H3,(H,15,17)
InChIKeyKJHBADNMHYRQAG-UHFFFAOYSA-N
XLogP3.18
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-aminoethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66372661
2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66388011
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-bromo-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66374394
2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
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-(1H-indol-5-yl)-1,3-thiazole-4-carboxamide
CID 66389323
2-(1-aminoethyl)-N-[3-(dimethylamino)-4-methylphenyl]-1,3-thiazole-4-carboxamide
CID 115377305
2-(1-aminoethyl)-N-(3,5-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 3808142
2-(1-aminoethyl)-N-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66388427

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide (CID 66374568) is 2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide is CC(N)c1nc(C(=O)Nc2ccc(Br)cc2)cs1.
What is the InChIKey of 2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KJHBADNMHYRQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c1-7(14)12-16-10(6-18-12)11(17)15-9-4-2-8(13)3-5-9/h2-7H,14H2,1H3,(H,15,17).
What are the key properties of 2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide?
2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 326.22 g/mol, XLogP of 3.18, 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-(4-bromophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66374568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).