N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H30N6OS — CID 42333833

IUPACN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC1CCN(c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2C2CC2)CC1
InChIInChI=1S/C19H30N6OS/c1-13(2)19(4,12-20)21-16(26)11-27-18-23-22-17(25(18)15-5-6-15)24-9-7-14(3)8-10-24/h13-15H,5-11H2,1-4H3,(H,21,26)/t19-/m1/s1
InChIKeyHQPMVYFKEVZVPI-LJQANCHMSA-N
MW390.56 g/mol
LogP3.00
Rot. Bonds7

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

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42333833) has the molecular formula C19H30N6OS and a molecular weight of 390.56 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42333833
Molecular FormulaC19H30N6OS
Molecular Weight390.56 g/mol
Exact Mass390.22
IUPAC NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC1CCN(c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2C2CC2)CC1
InChIInChI=1S/C19H30N6OS/c1-13(2)19(4,12-20)21-16(26)11-27-18-23-22-17(25(18)15-5-6-15)24-9-7-14(3)8-10-24/h13-15H,5-11H2,1-4H3,(H,21,26)/t19-/m1/s1
InChIKeyHQPMVYFKEVZVPI-LJQANCHMSA-N
XLogP3.00
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(1-cyanocyclopentyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42334018
N-(1-cyanocyclohexyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42333964
N-cyclopentyl-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586453
N-(2-cyano-3-methylbutan-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 46815341
N-(2-cyano-3-methylbutan-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 5114948
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 55485678
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2082157
N-(4-chlorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586463
N-benzyl-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586445
(2R)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42333892
(2R)-N-(tert-butylcarbamoyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42334296
propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16586629

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42333833) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC1CCN(c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2C2CC2)CC1.
What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HQPMVYFKEVZVPI-LJQANCHMSA-N. The full InChI is InChI=1S/C19H30N6OS/c1-13(2)19(4,12-20)21-16(26)11-27-18-23-22-17(25(18)15-5-6-15)24-9-7-14(3)8-10-24/h13-15H,5-11H2,1-4H3,(H,21,26)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 390.56 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42333833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).