N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide

C22H23ClN2O2S — CID 93165852

IUPACN-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1csc(COc2ccccc2)n1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O2S/c1-3-16(2)25(22(26)17-9-11-18(23)12-10-17)13-19-15-28-21(24-19)14-27-20-7-5-4-6-8-20/h4-12,15-16H,3,13-14H2,1-2H3/t16-/m0/s1
InChIKeyFOWSIXQBBUKBRJ-INIZCTEOSA-N
MW414.96 g/mol
LogP5.82
Rot. Bonds8

About N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide

N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide (PubChem CID 93165852) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
PubChem CID93165852
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC NameN-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1csc(COc2ccccc2)n1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O2S/c1-3-16(2)25(22(26)17-9-11-18(23)12-10-17)13-19-15-28-21(24-19)14-27-20-7-5-4-6-8-20/h4-12,15-16H,3,13-14H2,1-2H3/t16-/m0/s1
InChIKeyFOWSIXQBBUKBRJ-INIZCTEOSA-N
XLogP5.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide (CID 93165852) is N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide is CC[C@H](C)N(Cc1csc(COc2ccccc2)n1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide?
The InChIKey is FOWSIXQBBUKBRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-3-16(2)25(22(26)17-9-11-18(23)12-10-17)13-19-15-28-21(24-19)14-27-20-7-5-4-6-8-20/h4-12,15-16H,3,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide?
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide has a molecular weight of 414.96 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-chloro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide is sourced from PubChem (CID 93165852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).