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

C16H19F2N3OS — CID 3695889

IUPAC2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(N)c1nc(C(=O)NCc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C16H19F2N3OS/c1-9(2)5-13(19)16-21-14(8-23-16)15(22)20-7-10-3-4-11(17)12(18)6-10/h3-4,6,8-9,13H,5,7,19H2,1-2H3,(H,20,22)
InChIKeyXTMXUCQQIGZNQQ-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.40
Rot. Bonds6

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

2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3695889) has the molecular formula C16H19F2N3OS and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID3695889
Molecular FormulaC16H19F2N3OS
Molecular Weight339.41 g/mol
Exact Mass339.12
IUPAC Name2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(N)c1nc(C(=O)NCc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C16H19F2N3OS/c1-9(2)5-13(19)16-21-14(8-23-16)15(22)20-7-10-3-4-11(17)12(18)6-10/h3-4,6,8-9,13H,5,7,19H2,1-2H3,(H,20,22)
InChIKeyXTMXUCQQIGZNQQ-UHFFFAOYSA-N
XLogP3.40
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-amino-3-methylbutyl)-N-[(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3743479
2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3705174
2-(1-amino-3-methylsulfanylpropyl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 4680245
2-(1-aminoethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3757058
2-(1-aminobutyl)-N-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3858555
2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 107218444
2-(1-aminobutyl)-N-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3790285
3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid
CID 66388542
2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3489528
2-(1-aminopropyl)-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3490174
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3852970

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 3695889) is 2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide is CC(C)CC(N)c1nc(C(=O)NCc2ccc(F)c(F)c2)cs1.
What is the InChIKey of 2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XTMXUCQQIGZNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3OS/c1-9(2)5-13(19)16-21-14(8-23-16)15(22)20-7-10-3-4-11(17)12(18)6-10/h3-4,6,8-9,13H,5,7,19H2,1-2H3,(H,20,22).
What are the key properties of 2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 339.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3695889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).