4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide

C20H23NO2S — CID 126439334

IUPAC4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
SMILESCSc1ccccc1-c1ccc(C(=O)NC[C@@H]2CCCOC2)cc1
InChIInChI=1S/C20H23NO2S/c1-24-19-7-3-2-6-18(19)16-8-10-17(11-9-16)20(22)21-13-15-5-4-12-23-14-15/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyNDOQQUKIRMDBQI-HNNXBMFYSA-N
MW341.48 g/mol
LogP4.23
Rot. Bonds5

About 4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide

4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide (PubChem CID 126439334) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
PubChem CID126439334
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
SMILESCSc1ccccc1-c1ccc(C(=O)NC[C@@H]2CCCOC2)cc1
InChIInChI=1S/C20H23NO2S/c1-24-19-7-3-2-6-18(19)16-8-10-17(11-9-16)20(22)21-13-15-5-4-12-23-14-15/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyNDOQQUKIRMDBQI-HNNXBMFYSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(ethylamino)-N-(oxan-3-ylmethyl)benzamide
CID 62175319
4-hydrazinyl-N-(oxan-3-ylmethyl)benzamide
CID 62247297
4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
CID 126429664
4-[ethyl(methyl)amino]-N-(oxan-3-ylmethyl)benzamide
CID 47447689
4-(4-methyl-2-pyridinyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
CID 126444759
N-[[(3R)-oxan-3-yl]methyl]-3-(propan-2-ylamino)benzamide
CID 99806943
3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide
CID 79466570
3,4,5-trifluoro-N-(oxan-3-ylmethyl)benzamide
CID 55159260
N-(oxan-3-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide
CID 47292432
4-fluoro-N-(oxan-3-ylmethyl)-3-sulfamoylbenzamide
CID 61217199
3-hydroxy-4-methoxy-N-(oxan-3-ylmethyl)benzamide
CID 79672650
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine
CID 167587417

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide?
The IUPAC name of 4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide (CID 126439334) is 4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide.
What is the SMILES notation for 4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide?
The canonical SMILES for 4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide is CSc1ccccc1-c1ccc(C(=O)NC[C@@H]2CCCOC2)cc1.
What is the InChIKey of 4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide?
The InChIKey is NDOQQUKIRMDBQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-24-19-7-3-2-6-18(19)16-8-10-17(11-9-16)20(22)21-13-15-5-4-12-23-14-15/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of 4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide?
4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide has a molecular weight of 341.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide is sourced from PubChem (CID 126439334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).