3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide

C17H26N2OS — CID 120574312

IUPAC3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide
SMILESCc1ccc(SCCC(=O)NC2CCCNC2C)cc1C
InChIInChI=1S/C17H26N2OS/c1-12-6-7-15(11-13(12)2)21-10-8-17(20)19-16-5-4-9-18-14(16)3/h6-7,11,14,16,18H,4-5,8-10H2,1-3H3,(H,19,20)
InChIKeyIFDLELHGISATCB-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.04
Rot. Bonds5

About 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide

3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide (PubChem CID 120574312) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide
PubChem CID120574312
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide
SMILESCc1ccc(SCCC(=O)NC2CCCNC2C)cc1C
InChIInChI=1S/C17H26N2OS/c1-12-6-7-15(11-13(12)2)21-10-8-17(20)19-16-5-4-9-18-14(16)3/h6-7,11,14,16,18H,4-5,8-10H2,1-3H3,(H,19,20)
InChIKeyIFDLELHGISATCB-UHFFFAOYSA-N
XLogP3.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide (CID 120574312) is 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide is Cc1ccc(SCCC(=O)NC2CCCNC2C)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide?
The InChIKey is IFDLELHGISATCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-12-6-7-15(11-13(12)2)21-10-8-17(20)19-16-5-4-9-18-14(16)3/h6-7,11,14,16,18H,4-5,8-10H2,1-3H3,(H,19,20).
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide?
3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide has a molecular weight of 306.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide is sourced from PubChem (CID 120574312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).