(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide

C16H22N2OS — CID 51945551

IUPAC(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
SMILESC=CCSc1ccccc1NC(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C16H22N2OS/c1-3-11-20-15-9-5-4-8-14(15)17-16(19)18-10-6-7-13(2)12-18/h3-5,8-9,13H,1,6-7,10-12H2,2H3,(H,17,19)/t13-/m0/s1
InChIKeyCWMPTWJRIQSOFA-ZDUSSCGKSA-N
MW290.43 g/mol
LogP4.23
Rot. Bonds4

About (3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide

(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide (PubChem CID 51945551) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
PubChem CID51945551
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
SMILESC=CCSc1ccccc1NC(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C16H22N2OS/c1-3-11-20-15-9-5-4-8-14(15)17-16(19)18-10-6-7-13(2)12-18/h3-5,8-9,13H,1,6-7,10-12H2,2H3,(H,17,19)/t13-/m0/s1
InChIKeyCWMPTWJRIQSOFA-ZDUSSCGKSA-N
XLogP4.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.23
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

(3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945547
(3R)-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 41097666
1-(4-fluorobenzoyl)-N-(2-prop-2-enylsulfanylphenyl)piperidine-3-carboxamide
CID 24535111
1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide
CID 24603608
(3S)-N-(2-ethylsulfanylphenyl)-3-(2-hydroxyethyl)piperidine-1-carboxamide
CID 95326985
N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 86900806
(3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide
CID 124568958
2-(4-cyclopentylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 86928063
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 111543814
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylpiperidine-1-carboxamide
CID 79163125
2-(4-cyclopropylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 60595733

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide (CID 51945551) is (3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide is C=CCSc1ccccc1NC(=O)N1CCC[C@H](C)C1.
What is the InChIKey of (3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide?
The InChIKey is CWMPTWJRIQSOFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-3-11-20-15-9-5-4-8-14(15)17-16(19)18-10-6-7-13(2)12-18/h3-5,8-9,13H,1,6-7,10-12H2,2H3,(H,17,19)/t13-/m0/s1.
What are the key properties of (3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide?
(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide has a molecular weight of 290.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 51945551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).