(2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide

C15H23N3O4S — CID 98765344

IUPAC(2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)[C@H](C#N)C(=O)NC2CCCC2)C1
InChIInChI=1S/C15H23N3O4S/c1-23(21,22)18-8-4-5-11(10-18)14(19)13(9-16)15(20)17-12-6-2-3-7-12/h11-13H,2-8,10H2,1H3,(H,17,20)/t11-,13-/m0/s1
InChIKeyUCFSPIVXBHVQHB-AAEUAGOBSA-N
MW341.43 g/mol
LogP0.43
Rot. Bonds5

About (2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide

(2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide (PubChem CID 98765344) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is (2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide
PubChem CID98765344
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name(2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)[C@H](C#N)C(=O)NC2CCCC2)C1
InChIInChI=1S/C15H23N3O4S/c1-23(21,22)18-8-4-5-11(10-18)14(19)13(9-16)15(20)17-12-6-2-3-7-12/h11-13H,2-8,10H2,1H3,(H,17,20)/t11-,13-/m0/s1
InChIKeyUCFSPIVXBHVQHB-AAEUAGOBSA-N
XLogP0.43
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-cyclopentyl-1-methylsulfonylpiperidine-3-carboxamide
CID 6938499
(2R)-2-cyano-N,3-dicyclohexyl-3-oxopropanamide
CID 94189765
2-cyano-N,3-dicyclohexyl-3-oxopropanamide
CID 47052901
tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate
CID 94365140
N-(4-hydroxycyclohexyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 43417208
1-cyclopropyl-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94211342
1-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 59841135
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate
CID 95783962
(3S)-N-cyclooctyl-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447237
2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
CID 47908698
methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate
CID 56806550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide?
The IUPAC name of (2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide (CID 98765344) is (2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide.
What is the SMILES notation for (2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide?
The canonical SMILES for (2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide is CS(=O)(=O)N1CCC[C@H](C(=O)[C@H](C#N)C(=O)NC2CCCC2)C1.
What is the InChIKey of (2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide?
The InChIKey is UCFSPIVXBHVQHB-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-23(21,22)18-8-4-5-11(10-18)14(19)13(9-16)15(20)17-12-6-2-3-7-12/h11-13H,2-8,10H2,1H3,(H,17,20)/t11-,13-/m0/s1.
What are the key properties of (2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide?
(2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide has a molecular weight of 341.43 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide is sourced from PubChem (CID 98765344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).