2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide

C13H14BrN3OS — CID 81359342

IUPAC2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1csc(CN)n1)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3OS/c1-8(9-2-4-10(14)5-3-9)16-13(18)11-7-19-12(6-15)17-11/h2-5,7-8H,6,15H2,1H3,(H,16,18)/t8-/m1/s1
InChIKeyBPYPVFNPIAQBPB-MRVPVSSYSA-N
MW340.25 g/mol
LogP2.86
Rot. Bonds4

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

2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 81359342) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID81359342
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1csc(CN)n1)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3OS/c1-8(9-2-4-10(14)5-3-9)16-13(18)11-7-19-12(6-15)17-11/h2-5,7-8H,6,15H2,1H3,(H,16,18)/t8-/m1/s1
InChIKeyBPYPVFNPIAQBPB-MRVPVSSYSA-N
XLogP2.86
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81363190
2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81360148
2-(aminomethyl)-N-[1-(3,4-dichlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 66377096
2-(aminomethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 106212855
2-(aminomethyl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119741182
2-(aminomethyl)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 119722070
2-(2-aminoethyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81356924
2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119699872
2-(2-aminoethyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81368658
2-(aminomethyl)-N-pent-4-en-2-yl-1,3-thiazole-4-carboxamide
CID 115740323
2-(aminomethyl)-N-[(1R)-1-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81375210
2-(aminomethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 66377301

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 81359342) is 2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide is C[C@@H](NC(=O)c1csc(CN)n1)c1ccc(Br)cc1.
What is the InChIKey of 2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BPYPVFNPIAQBPB-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-8(9-2-4-10(14)5-3-9)16-13(18)11-7-19-12(6-15)17-11/h2-5,7-8H,6,15H2,1H3,(H,16,18)/t8-/m1/s1.
What are the key properties of 2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 340.25 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 81359342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).