(2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide

C14H18N2O2S — CID 98200944

IUPAC(2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide
SMILESCC(C)NC(=O)[C@@H](C#N)C(=O)[C@@H](C)Cc1cccs1
InChIInChI=1S/C14H18N2O2S/c1-9(2)16-14(18)12(8-15)13(17)10(3)7-11-5-4-6-19-11/h4-6,9-10,12H,7H2,1-3H3,(H,16,18)/t10-,12-/m0/s1
InChIKeyDOSRVIDZYZKBCS-JQWIXIFHSA-N
MW278.38 g/mol
LogP2.16
Rot. Bonds6

About (2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide

(2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide (PubChem CID 98200944) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide.

Molecular Properties

Compound Name(2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide
PubChem CID98200944
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide
SMILESCC(C)NC(=O)[C@@H](C#N)C(=O)[C@@H](C)Cc1cccs1
InChIInChI=1S/C14H18N2O2S/c1-9(2)16-14(18)12(8-15)13(17)10(3)7-11-5-4-6-19-11/h4-6,9-10,12H,7H2,1-3H3,(H,16,18)/t10-,12-/m0/s1
InChIKeyDOSRVIDZYZKBCS-JQWIXIFHSA-N
XLogP2.16
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.16
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

N-propan-2-yl-2-(1-thiophen-2-ylpropan-2-ylamino)propanamide
CID 63291724
(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
CID 59063213
2-methyl-3-(methylamino)-N-(1-thiophen-2-ylpropan-2-yl)propanamide;hydrochloride
CID 119722730
2-amino-N-methyl-3-thiophen-2-ylpropanamide
CID 18343482
1-cyano-3-methyl-N-(1-thiophen-2-ylpropan-2-yl)cyclobutane-1-carboxamide
CID 80502048
2-(propan-2-ylamino)-N-(1-thiophen-2-ylpropan-2-yl)acetamide
CID 60842186
2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 23321929
N-[(2S)-1-[[(1S)-1-cyano-2-thiophen-2-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 90844724
N-(2-cyanoethyl)-2-(1-thiophen-2-ylpropan-2-ylamino)acetamide
CID 63291377
N-(dicyanomethyl)thiophene-2-carboxamide
CID 22299074
tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 138483385
N-[(2R)-1-thiophen-2-ylpropan-2-yl]cyclobutanecarboxamide
CID 51897806

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide?
The IUPAC name of (2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide (CID 98200944) is (2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide.
What is the SMILES notation for (2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide?
The canonical SMILES for (2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide is CC(C)NC(=O)[C@@H](C#N)C(=O)[C@@H](C)Cc1cccs1.
What is the InChIKey of (2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide?
The InChIKey is DOSRVIDZYZKBCS-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9(2)16-14(18)12(8-15)13(17)10(3)7-11-5-4-6-19-11/h4-6,9-10,12H,7H2,1-3H3,(H,16,18)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide?
(2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide has a molecular weight of 278.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide is sourced from PubChem (CID 98200944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).