(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H32N6O2S — CID 51923778

IUPAC(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(C)Cn1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1N1CCOCC1
InChIInChI=1S/C19H32N6O2S/c1-13(2)11-25-17(24-7-9-27-10-8-24)22-23-18(25)28-15(5)16(26)21-19(6,12-20)14(3)4/h13-15H,7-11H2,1-6H3,(H,21,26)/t15-,19+/m0/s1
InChIKeyJULYMVHLSOAIJP-HNAYVOBHSA-N
MW408.57 g/mol
LogP2.31
Rot. Bonds8

About (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 51923778) has the molecular formula C19H32N6O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID51923778
Molecular FormulaC19H32N6O2S
Molecular Weight408.57 g/mol
Exact Mass408.23
IUPAC Name(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(C)Cn1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1N1CCOCC1
InChIInChI=1S/C19H32N6O2S/c1-13(2)11-25-17(24-7-9-27-10-8-24)22-23-18(25)28-15(5)16(26)21-19(6,12-20)14(3)4/h13-15H,7-11H2,1-6H3,(H,21,26)/t15-,19+/m0/s1
InChIKeyJULYMVHLSOAIJP-HNAYVOBHSA-N
XLogP2.31
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51923777
(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 9378892
(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 9319603
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55392737
(2R)-N-(cyclopentylcarbamoyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8999954
(2R)-N-(tert-butylcarbamoyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8992439
(2S)-N-(2,5-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8999876
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9378626
1-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 55392848
(2R)-N-(4-cyanophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8838432
N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826838
(2S)-N-cyclopropyl-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378598

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 51923778) is (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(C)Cn1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1N1CCOCC1.
What is the InChIKey of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is JULYMVHLSOAIJP-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H32N6O2S/c1-13(2)11-25-17(24-7-9-27-10-8-24)22-23-18(25)28-15(5)16(26)21-19(6,12-20)14(3)4/h13-15H,7-11H2,1-6H3,(H,21,26)/t15-,19+/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 408.57 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 51923778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).