(2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide

C21H21ClN2OS — CID 46226294

IUPAC(2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
SMILESCC(C)(C)[C@H](C(=O)Nc1ncc(-c2ccccc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2OS/c1-21(2,3)18(15-9-11-16(22)12-10-15)19(25)24-20-23-13-17(26-20)14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,23,24,25)/t18-/m0/s1
InChIKeyZVAPEFXSRDIMFP-SFHVURJKSA-N
MW384.93 g/mol
LogP6.23
Rot. Bonds4

About (2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide

(2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide (PubChem CID 46226294) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
PubChem CID46226294
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name(2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
SMILESCC(C)(C)[C@H](C(=O)Nc1ncc(-c2ccccc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2OS/c1-21(2,3)18(15-9-11-16(22)12-10-15)19(25)24-20-23-13-17(26-20)14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,23,24,25)/t18-/m0/s1
InChIKeyZVAPEFXSRDIMFP-SFHVURJKSA-N
XLogP6.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 56.23
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)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide (CID 46226294) is (2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide is CC(C)(C)[C@H](C(=O)Nc1ncc(-c2ccccc2)s1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is ZVAPEFXSRDIMFP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c1-21(2,3)18(15-9-11-16(22)12-10-15)19(25)24-20-23-13-17(26-20)14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,23,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide?
(2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 384.93 g/mol, XLogP of 6.23, 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)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 46226294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).