(2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C14H16N6OS2 — CID 9208010

IUPAC(2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@H](C#N)C(=O)CSc2nnnn2C2CCCC2)n1
InChIInChI=1S/C14H16N6OS2/c1-9-7-22-13(16-9)11(6-15)12(21)8-23-14-17-18-19-20(14)10-4-2-3-5-10/h7,10-11H,2-5,8H2,1H3/t11-/m1/s1
InChIKeyQNOCAIXPRCIJOM-LLVKDONJSA-N
MW348.46 g/mol
LogP2.52
Rot. Bonds6

About (2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 9208010) has the molecular formula C14H16N6OS2 and a molecular weight of 348.46 g/mol. Its IUPAC name is (2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID9208010
Molecular FormulaC14H16N6OS2
Molecular Weight348.46 g/mol
Exact Mass348.08
IUPAC Name(2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@H](C#N)C(=O)CSc2nnnn2C2CCCC2)n1
InChIInChI=1S/C14H16N6OS2/c1-9-7-22-13(16-9)11(6-15)12(21)8-23-14-17-18-19-20(14)10-4-2-3-5-10/h7,10-11H,2-5,8H2,1H3/t11-/m1/s1
InChIKeyQNOCAIXPRCIJOM-LLVKDONJSA-N
XLogP2.52
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile with MolForge

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Related Compounds

(2R)-4-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41257263
(2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8941301
(2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8944180
4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 4809332
4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 135558746
(2R)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8950549
(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile
CID 40718152
(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41099344
(2S)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8953845
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-cyclopropylethanone
CID 63902701
propan-2-yl 2-(1-cyclopentyltetrazol-5-yl)sulfanylacetate
CID 47124350

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 9208010) is (2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc([C@H](C#N)C(=O)CSc2nnnn2C2CCCC2)n1.
What is the InChIKey of (2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is QNOCAIXPRCIJOM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16N6OS2/c1-9-7-22-13(16-9)11(6-15)12(21)8-23-14-17-18-19-20(14)10-4-2-3-5-10/h7,10-11H,2-5,8H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 348.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 9208010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).