(3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide

C17H24N2OS — CID 51945547

IUPAC(3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
SMILESC=CCSc1ccccc1NC(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C17H24N2OS/c1-4-9-21-16-8-6-5-7-15(16)18-17(20)19-11-13(2)10-14(3)12-19/h4-8,13-14H,1,9-12H2,2-3H3,(H,18,20)/t13-,14+
InChIKeyXSAHBTZBVZRIJF-OKILXGFUSA-N
MW304.46 g/mol
LogP4.47
Rot. Bonds4

About (3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide

(3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide (PubChem CID 51945547) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is (3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
PubChem CID51945547
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name(3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
SMILESC=CCSc1ccccc1NC(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C17H24N2OS/c1-4-9-21-16-8-6-5-7-15(16)18-17(20)19-11-13(2)10-14(3)12-19/h4-8,13-14H,1,9-12H2,2-3H3,(H,18,20)/t13-,14+
InChIKeyXSAHBTZBVZRIJF-OKILXGFUSA-N
XLogP4.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945551
(3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide
CID 124568958
1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102324
(3R,5R)-N-(2-chlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 40638803
1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101912
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide
CID 24603608
2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 111543814
2-methoxy-N-(2-prop-2-enylsulfanylphenyl)propanamide
CID 113225560
ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108
4-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 80542781

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide?
The IUPAC name of (3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide (CID 51945547) is (3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for (3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide?
The canonical SMILES for (3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide is C=CCSc1ccccc1NC(=O)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of (3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide?
The InChIKey is XSAHBTZBVZRIJF-OKILXGFUSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-4-9-21-16-8-6-5-7-15(16)18-17(20)19-11-13(2)10-14(3)12-19/h4-8,13-14H,1,9-12H2,2-3H3,(H,18,20)/t13-,14+.
What are the key properties of (3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide?
(3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide has a molecular weight of 304.46 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 51945547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).