(2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide

C14H14ClFN2OS — CID 46226252

IUPAC(2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@H](C(=O)Nc1ncc(F)s1)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClFN2OS/c1-8(2)12(9-3-5-10(15)6-4-9)13(19)18-14-17-7-11(16)20-14/h3-8,12H,1-2H3,(H,17,18,19)/t12-/m0/s1
InChIKeyVMELOMANPNYLFR-LBPRGKRZSA-N
MW312.80 g/mol
LogP4.31
Rot. Bonds4

About (2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide

(2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide (PubChem CID 46226252) has the molecular formula C14H14ClFN2OS and a molecular weight of 312.80 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide
PubChem CID46226252
Molecular FormulaC14H14ClFN2OS
Molecular Weight312.80 g/mol
Exact Mass312.05
IUPAC Name(2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@H](C(=O)Nc1ncc(F)s1)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClFN2OS/c1-8(2)12(9-3-5-10(15)6-4-9)13(19)18-14-17-7-11(16)20-14/h3-8,12H,1-2H3,(H,17,18,19)/t12-/m0/s1
InChIKeyVMELOMANPNYLFR-LBPRGKRZSA-N
XLogP4.31
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide (CID 46226252) is (2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide is CC(C)[C@H](C(=O)Nc1ncc(F)s1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide?
The InChIKey is VMELOMANPNYLFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14ClFN2OS/c1-8(2)12(9-3-5-10(15)6-4-9)13(19)18-14-17-7-11(16)20-14/h3-8,12H,1-2H3,(H,17,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide?
(2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide has a molecular weight of 312.80 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 46226252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).