2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide

C13H13F2N3OS — CID 3705174

IUPAC2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)NCc2ccc(F)cc2F)cs1
InChIInChI=1S/C13H13F2N3OS/c1-7(16)13-18-11(6-20-13)12(19)17-5-8-2-3-9(14)4-10(8)15/h2-4,6-7H,5,16H2,1H3,(H,17,19)
InChIKeyMOPQKKYXLBQUFQ-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.37
Rot. Bonds4

About 2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide

2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3705174) has the molecular formula C13H13F2N3OS and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID3705174
Molecular FormulaC13H13F2N3OS
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)NCc2ccc(F)cc2F)cs1
InChIInChI=1S/C13H13F2N3OS/c1-7(16)13-18-11(6-20-13)12(19)17-5-8-2-3-9(14)4-10(8)15/h2-4,6-7H,5,16H2,1H3,(H,17,19)
InChIKeyMOPQKKYXLBQUFQ-UHFFFAOYSA-N
XLogP2.37
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-aminoethyl)-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3766569
2-(1-aminoethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3832023
2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 107218444
2-(1-aminopropyl)-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3490174
N-[(2,4-difluorophenyl)methyl]-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 3854076
2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3695889
2-(1-aminoethyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81349122
3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid
CID 66388542
2-(1-aminoethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3757058
2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 106390834
2-(2-aminoethyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120620229
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119280925

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 3705174) is 2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide is CC(N)c1nc(C(=O)NCc2ccc(F)cc2F)cs1.
What is the InChIKey of 2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MOPQKKYXLBQUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3OS/c1-7(16)13-18-11(6-20-13)12(19)17-5-8-2-3-9(14)4-10(8)15/h2-4,6-7H,5,16H2,1H3,(H,17,19).
What are the key properties of 2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 297.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3705174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).