(2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide

C16H16F2N2O2S — CID 98431547

IUPAC(2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide
SMILESN#C[C@H](C(=O)Nc1ccc(SC(F)F)cc1)C(=O)C1CCCC1
InChIInChI=1S/C16H16F2N2O2S/c17-16(18)23-12-7-5-11(6-8-12)20-15(22)13(9-19)14(21)10-3-1-2-4-10/h5-8,10,13,16H,1-4H2,(H,20,22)/t13-/m0/s1
InChIKeyQXPJWKURJOQULX-ZDUSSCGKSA-N
MW338.38 g/mol
LogP3.84
Rot. Bonds6

About (2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide

(2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide (PubChem CID 98431547) has the molecular formula C16H16F2N2O2S and a molecular weight of 338.38 g/mol. Its IUPAC name is (2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide
PubChem CID98431547
Molecular FormulaC16H16F2N2O2S
Molecular Weight338.38 g/mol
Exact Mass338.09
IUPAC Name(2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide
SMILESN#C[C@H](C(=O)Nc1ccc(SC(F)F)cc1)C(=O)C1CCCC1
InChIInChI=1S/C16H16F2N2O2S/c17-16(18)23-12-7-5-11(6-8-12)20-15(22)13(9-19)14(21)10-3-1-2-4-10/h5-8,10,13,16H,1-4H2,(H,20,22)/t13-/m0/s1
InChIKeyQXPJWKURJOQULX-ZDUSSCGKSA-N
XLogP3.84
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide
CID 167929011
2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide
CID 47275544
2-cyano-3-cyclopentyl-N-(3-methylphenyl)-3-oxopropanamide
CID 47275634
N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide
CID 54399848
(2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide
CID 99812743
N-[4-(difluoromethylsulfanyl)phenyl]piperidine-3-carboxamide
CID 43698982
1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
3-amino-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119668988
1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
CID 80598971
1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide
CID 61459503
2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103978159
4-(cyclopropanecarbonylamino)-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
CID 26908479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide?
The IUPAC name of (2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide (CID 98431547) is (2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide.
What is the SMILES notation for (2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide?
The canonical SMILES for (2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide is N#C[C@H](C(=O)Nc1ccc(SC(F)F)cc1)C(=O)C1CCCC1.
What is the InChIKey of (2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide?
The InChIKey is QXPJWKURJOQULX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16F2N2O2S/c17-16(18)23-12-7-5-11(6-8-12)20-15(22)13(9-19)14(21)10-3-1-2-4-10/h5-8,10,13,16H,1-4H2,(H,20,22)/t13-/m0/s1.
What are the key properties of (2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide?
(2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide has a molecular weight of 338.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide is sourced from PubChem (CID 98431547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).