(2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide

C16H23N3O2S — CID 120630815

IUPAC(2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccccc2SCCC(N)=O)CCN1
InChIInChI=1S/C16H23N3O2S/c1-11-10-12(6-8-18-11)16(21)19-13-4-2-3-5-14(13)22-9-7-15(17)20/h2-5,11-12,18H,6-10H2,1H3,(H2,17,20)(H,19,21)/t11-,12-/m0/s1
InChIKeyXQDQGNHDDTWSTR-RYUDHWBXSA-N
MW321.45 g/mol
LogP1.98
Rot. Bonds6

About (2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide

(2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide (PubChem CID 120630815) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide
PubChem CID120630815
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccccc2SCCC(N)=O)CCN1
InChIInChI=1S/C16H23N3O2S/c1-11-10-12(6-8-18-11)16(21)19-13-4-2-3-5-14(13)22-9-7-15(17)20/h2-5,11-12,18H,6-10H2,1H3,(H2,17,20)(H,19,21)/t11-,12-/m0/s1
InChIKeyXQDQGNHDDTWSTR-RYUDHWBXSA-N
XLogP1.98
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-2-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-4-carboxamide
CID 120620303
(2S,4S)-N-(2-cyclopentylsulfanylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120622975
(2S,4S)-N-(2-hydroxyphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631829
(3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide
CID 124568958
(2S,4S)-N-(2-benzylphenyl)-2-methylpiperidine-4-carboxamide
CID 120616695
(2S,4S)-N-[2-(methoxymethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 120622248
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]morpholine-2-carboxamide;hydrochloride
CID 119773468
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119691939
1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102324
(2S,4S)-N-(3-benzamido-2-methylphenyl)-2-methylpiperidine-4-carboxamide
CID 120624536
(2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620334
3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide
CID 120500378

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide (CID 120630815) is (2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)Nc2ccccc2SCCC(N)=O)CCN1.
What is the InChIKey of (2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide?
The InChIKey is XQDQGNHDDTWSTR-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-11-10-12(6-8-18-11)16(21)19-13-4-2-3-5-14(13)22-9-7-15(17)20/h2-5,11-12,18H,6-10H2,1H3,(H2,17,20)(H,19,21)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120630815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).