N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H22FN5OS — CID 2575102

IUPACN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccc(F)cc1
InChIInChI=1S/C19H22FN5OS/c1-5-10-25-17(14-6-8-15(20)9-7-14)23-24-18(25)27-11-16(26)22-19(4,12-21)13(2)3/h5-9,13H,1,10-11H2,2-4H3,(H,22,26)/t19-/m1/s1
InChIKeyDGPTXAGPYYYAIZ-LJQANCHMSA-N
MW387.48 g/mol
LogP3.42
Rot. Bonds8

About N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2575102) has the molecular formula C19H22FN5OS and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2575102
Molecular FormulaC19H22FN5OS
Molecular Weight387.48 g/mol
Exact Mass387.15
IUPAC NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccc(F)cc1
InChIInChI=1S/C19H22FN5OS/c1-5-10-25-17(14-6-8-15(20)9-7-14)23-24-18(25)27-11-16(26)22-19(4,12-21)13(2)3/h5-9,13H,1,10-11H2,2-4H3,(H,22,26)/t19-/m1/s1
InChIKeyDGPTXAGPYYYAIZ-LJQANCHMSA-N
XLogP3.42
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2465028
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55393423
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2615943
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2575092
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 2575241
N-(4-butan-2-ylphenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4893326
N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 16541154
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168979
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2575354
methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 9069619
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7146297
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7146296

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2575102) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DGPTXAGPYYYAIZ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22FN5OS/c1-5-10-25-17(14-6-8-15(20)9-7-14)23-24-18(25)27-11-16(26)22-19(4,12-21)13(2)3/h5-9,13H,1,10-11H2,2-4H3,(H,22,26)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 387.48 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2575102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).