(2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide

C15H17F2N3OS — CID 119305393

IUPAC(2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ncc(Cc2ccc(F)cc2F)s1
InChIInChI=1S/C15H17F2N3OS/c1-8(2)13(18)14(21)20-15-19-7-11(22-15)5-9-3-4-10(16)6-12(9)17/h3-4,6-8,13H,5,18H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyBKCQURWJVBWKHY-ZDUSSCGKSA-N
MW325.38 g/mol
LogP2.93
Rot. Bonds5

About (2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide (PubChem CID 119305393) has the molecular formula C15H17F2N3OS and a molecular weight of 325.38 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide
PubChem CID119305393
Molecular FormulaC15H17F2N3OS
Molecular Weight325.38 g/mol
Exact Mass325.11
IUPAC Name(2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ncc(Cc2ccc(F)cc2F)s1
InChIInChI=1S/C15H17F2N3OS/c1-8(2)13(18)14(21)20-15-19-7-11(22-15)5-9-3-4-10(16)6-12(9)17/h3-4,6-8,13H,5,18H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyBKCQURWJVBWKHY-ZDUSSCGKSA-N
XLogP2.93
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxypropanamide
CID 120987384
N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide
CID 51125724
2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956995
(2S)-2-amino-N-(5-benzyl-1,3-thiazol-2-yl)-3-methylbutanamide
CID 119270246
2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylpentanamide;hydrochloride
CID 119752322
2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 51092641
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2227870
N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-2-ylacetamide
CID 119751025
N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 60578895
(E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 60578713
(E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 60578744
2-amino-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide (CID 119305393) is (2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1ncc(Cc2ccc(F)cc2F)s1.
What is the InChIKey of (2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide?
The InChIKey is BKCQURWJVBWKHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17F2N3OS/c1-8(2)13(18)14(21)20-15-19-7-11(22-15)5-9-3-4-10(16)6-12(9)17/h3-4,6-8,13H,5,18H2,1-2H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide has a molecular weight of 325.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 119305393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).