N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide

C17H24N2O3S — CID 50960888

IUPACN'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide
SMILESCSc1ccccc1NC(=O)CCC(=O)NCC1CCCCO1
InChIInChI=1S/C17H24N2O3S/c1-23-15-8-3-2-7-14(15)19-17(21)10-9-16(20)18-12-13-6-4-5-11-22-13/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyXPQJEFKDJIYLQU-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.81
Rot. Bonds7

About N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide

N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide (PubChem CID 50960888) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide
PubChem CID50960888
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameN'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide
SMILESCSc1ccccc1NC(=O)CCC(=O)NCC1CCCCO1
InChIInChI=1S/C17H24N2O3S/c1-23-15-8-3-2-7-14(15)19-17(21)10-9-16(20)18-12-13-6-4-5-11-22-13/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyXPQJEFKDJIYLQU-UHFFFAOYSA-N
XLogP2.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92967958
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium
CID 9104939
2-[(2-methylsulfanylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 2989154
2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2228852
N'-(2-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943680
1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea
CID 131892608
methyl 4-oxo-4-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 7248308
N-[[(2R)-oxolan-2-yl]methyl]-N',N'-diphenylbutanediamide
CID 7324082
2-(3-cyclohexylpropanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17321079
N'-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)butanediamide
CID 7303399
N-(oxolan-2-ylmethyl)-3-(1-phenylethylamino)propanamide
CID 109015820
N-[2-(difluoromethylsulfanyl)phenyl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119687133

Frequently Asked Questions

What is the IUPAC name of N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide?
The IUPAC name of N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide (CID 50960888) is N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide.
What is the SMILES notation for N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide?
The canonical SMILES for N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide is CSc1ccccc1NC(=O)CCC(=O)NCC1CCCCO1.
What is the InChIKey of N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide?
The InChIKey is XPQJEFKDJIYLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-23-15-8-3-2-7-14(15)19-17(21)10-9-16(20)18-12-13-6-4-5-11-22-13/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide?
N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide has a molecular weight of 336.46 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide is sourced from PubChem (CID 50960888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).