(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile

C18H18N6OS2 — CID 9064566

IUPAC(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
SMILESCc1csc([C@H](C#N)C(=O)CSc2nnnn2-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C18H18N6OS2/c1-11(2)13-4-6-14(7-5-13)24-18(21-22-23-24)27-10-16(25)15(8-19)17-20-12(3)9-26-17/h4-7,9,11,15H,10H2,1-3H3/t15-/m1/s1
InChIKeyWNEIFKAUIYZFGL-OAHLLOKOSA-N
MW398.52 g/mol
LogP3.52
Rot. Bonds7

About (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile

(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile (PubChem CID 9064566) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile.

Molecular Properties

Compound Name(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
PubChem CID9064566
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC Name(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
SMILESCc1csc([C@H](C#N)C(=O)CSc2nnnn2-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C18H18N6OS2/c1-11(2)13-4-6-14(7-5-13)24-18(21-22-23-24)27-10-16(25)15(8-19)17-20-12(3)9-26-17/h4-7,9,11,15H,10H2,1-3H3/t15-/m1/s1
InChIKeyWNEIFKAUIYZFGL-OAHLLOKOSA-N
XLogP3.52
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8941301
(2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 9066428
(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
3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1-propan-2-yltetrazol-5-yl)sulfanylbutanenitrile
CID 51245338
(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41099344
(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
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
(2R)-4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8945404
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9407888
(2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 92786947
(2R)-4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41082353

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile?
The IUPAC name of (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile (CID 9064566) is (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile.
What is the SMILES notation for (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile?
The canonical SMILES for (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile is Cc1csc([C@H](C#N)C(=O)CSc2nnnn2-c2ccc(C(C)C)cc2)n1.
What is the InChIKey of (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile?
The InChIKey is WNEIFKAUIYZFGL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-11(2)13-4-6-14(7-5-13)24-18(21-22-23-24)27-10-16(25)15(8-19)17-20-12(3)9-26-17/h4-7,9,11,15H,10H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile?
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile has a molecular weight of 398.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile is sourced from PubChem (CID 9064566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).