(3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide

C17H23N3O2S — CID 94638795

IUPAC(3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide
SMILESC=CCSCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(C)n2)C1
InChIInChI=1S/C17H23N3O2S/c1-3-10-23-12-16(21)20-9-5-7-14(11-20)17(22)19-15-8-4-6-13(2)18-15/h3-4,6,8,14H,1,5,7,9-12H2,2H3,(H,18,19,22)/t14-/m1/s1
InChIKeyKINNLJKFZPVBRG-CQSZACIVSA-N
MW333.46 g/mol
LogP2.49
Rot. Bonds6

About (3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide

(3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide (PubChem CID 94638795) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide
PubChem CID94638795
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide
SMILESC=CCSCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(C)n2)C1
InChIInChI=1S/C17H23N3O2S/c1-3-10-23-12-16(21)20-9-5-7-14(11-20)17(22)19-15-8-4-6-13(2)18-15/h3-4,6,8,14H,1,5,7,9-12H2,2H3,(H,18,19,22)/t14-/m1/s1
InChIKeyKINNLJKFZPVBRG-CQSZACIVSA-N
XLogP2.49
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide
CID 51092310
(3R)-1-(3-ethylsulfanylpropanoyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 94638806
1-(3-amino-3-phenylpropanoyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 119953217
(3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94800017
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
N-(6-methyl-2-pyridinyl)-1-(piperidine-4-carbonyl)piperidine-3-carboxamide
CID 119855048
1-(2-chlorobenzoyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55813036
1-(4-chlorobenzoyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 51188759
1-[4-(aminomethyl)benzoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide;dihydrochloride
CID 119855077
N-(6-methyl-2-pyridinyl)-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxamide
CID 87021578
1-(3-amino-2-methylbutanoyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide;dihydrochloride
CID 120503103
(3R)-N-(6-methyl-2-pyridinyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperidine-3-carboxamide
CID 95141951

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide (CID 94638795) is (3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide is C=CCSCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(C)n2)C1.
What is the InChIKey of (3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide?
The InChIKey is KINNLJKFZPVBRG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-3-10-23-12-16(21)20-9-5-7-14(11-20)17(22)19-15-8-4-6-13(2)18-15/h3-4,6,8,14H,1,5,7,9-12H2,2H3,(H,18,19,22)/t14-/m1/s1.
What are the key properties of (3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide?
(3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide is sourced from PubChem (CID 94638795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).