3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide

C20H30N2O2S — CID 78791575

IUPAC3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
SMILESCc1ccc(SCCC(=O)NCCCN2CCCCCC2=O)cc1C
InChIInChI=1S/C20H30N2O2S/c1-16-8-9-18(15-17(16)2)25-14-10-19(23)21-11-6-13-22-12-5-3-4-7-20(22)24/h8-9,15H,3-7,10-14H2,1-2H3,(H,21,23)
InChIKeyQVYKMCZSKDGRRE-UHFFFAOYSA-N
MW362.54 g/mol
LogP3.69
Rot. Bonds8

About 3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide

3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide (PubChem CID 78791575) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
PubChem CID78791575
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
SMILESCc1ccc(SCCC(=O)NCCCN2CCCCCC2=O)cc1C
InChIInChI=1S/C20H30N2O2S/c1-16-8-9-18(15-17(16)2)25-14-10-19(23)21-11-6-13-22-12-5-3-4-7-20(22)24/h8-9,15H,3-7,10-14H2,1-2H3,(H,21,23)
InChIKeyQVYKMCZSKDGRRE-UHFFFAOYSA-N
XLogP3.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78779568
3-[(3,4-dimethylphenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 30482085
2-(2,5-dimethylphenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 35499280
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
2-(2,5-dimethoxyphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78822014
N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 123515256
3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide
CID 107300545
2-(2-oxopiperidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86984731
3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
CID 46521646
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-oxoazepan-1-yl)propanamide
CID 91796913
2-[(4-chlorophenyl)methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 87013297
N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide
CID 99171268

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide (CID 78791575) is 3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide is Cc1ccc(SCCC(=O)NCCCN2CCCCCC2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide?
The InChIKey is QVYKMCZSKDGRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-16-8-9-18(15-17(16)2)25-14-10-19(23)21-11-6-13-22-12-5-3-4-7-20(22)24/h8-9,15H,3-7,10-14H2,1-2H3,(H,21,23).
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide?
3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide has a molecular weight of 362.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide is sourced from PubChem (CID 78791575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).