(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

C18H24N6OS — CID 7987020

IUPAC(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nnnc2S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(C)c1
InChIInChI=1S/C18H24N6OS/c1-11(2)18(6,10-19)20-16(25)14(5)26-17-21-22-23-24(17)15-8-7-12(3)9-13(15)4/h7-9,11,14H,1-6H3,(H,20,25)/t14-,18-/m0/s1
InChIKeySVYAIRAGAJJYMG-KSSFIOAISA-N
MW372.50 g/mol
LogP2.81
Rot. Bonds6

About (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 7987020) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID7987020
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nnnc2S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(C)c1
InChIInChI=1S/C18H24N6OS/c1-11(2)18(6,10-19)20-16(25)14(5)26-17-21-22-23-24(17)15-8-7-12(3)9-13(15)4/h7-9,11,14H,1-6H3,(H,20,25)/t14-,18-/m0/s1
InChIKeySVYAIRAGAJJYMG-KSSFIOAISA-N
XLogP2.81
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16554861
N-(2,4-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234651
N-(2,6-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234661
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 46677076
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234652
N-(5-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 55418180
(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7352243
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 46640392
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 17392593
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7878048
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2485542
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7825129

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 7987020) is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(C)c1.
What is the InChIKey of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is SVYAIRAGAJJYMG-KSSFIOAISA-N. The full InChI is InChI=1S/C18H24N6OS/c1-11(2)18(6,10-19)20-16(25)14(5)26-17-21-22-23-24(17)15-8-7-12(3)9-13(15)4/h7-9,11,14H,1-6H3,(H,20,25)/t14-,18-/m0/s1.
What are the key properties of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 372.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 7987020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).