2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide

C22H27NO2S — CID 95933084

IUPAC2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
SMILESCc1cccc(CSCC(=O)NCC2(c3ccccc3)CCOCC2)c1
InChIInChI=1S/C22H27NO2S/c1-18-6-5-7-19(14-18)15-26-16-21(24)23-17-22(10-12-25-13-11-22)20-8-3-2-4-9-20/h2-9,14H,10-13,15-17H2,1H3,(H,23,24)
InChIKeyNYTKZYXUMIXBFL-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.09
Rot. Bonds7

About 2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide

2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide (PubChem CID 95933084) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
PubChem CID95933084
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
SMILESCc1cccc(CSCC(=O)NCC2(c3ccccc3)CCOCC2)c1
InChIInChI=1S/C22H27NO2S/c1-18-6-5-7-19(14-18)15-26-16-21(24)23-17-22(10-12-25-13-11-22)20-8-3-2-4-9-20/h2-9,14H,10-13,15-17H2,1H3,(H,23,24)
InChIKeyNYTKZYXUMIXBFL-UHFFFAOYSA-N
XLogP4.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-(3-methylphenyl)acetamide
CID 27450137
N-[[4-(3-methylphenyl)oxan-4-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 100517750
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 107301824
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 75538689
3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid
CID 64889000
2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
2-[(3-methylphenyl)methylsulfanyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 31443488
N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 47057294
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240738
3-amino-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 119731118
4-amino-N-[(4-phenyloxan-4-yl)methyl]pentanamide
CID 120560576

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide (CID 95933084) is 2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide is Cc1cccc(CSCC(=O)NCC2(c3ccccc3)CCOCC2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide?
The InChIKey is NYTKZYXUMIXBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-18-6-5-7-19(14-18)15-26-16-21(24)23-17-22(10-12-25-13-11-22)20-8-3-2-4-9-20/h2-9,14H,10-13,15-17H2,1H3,(H,23,24).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide?
2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide has a molecular weight of 369.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide is sourced from PubChem (CID 95933084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).