(2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide

C21H22N6OS — CID 7877968

IUPAC(2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
SMILESCc1ccc(C)c(-n2nnnc2S[C@H](C)C(=O)N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C21H22N6OS/c1-15-10-11-16(2)19(14-15)27-21(23-24-25-27)29-17(3)20(28)26(13-7-12-22)18-8-5-4-6-9-18/h4-6,8-11,14,17H,7,13H2,1-3H3/t17-/m1/s1
InChIKeyFGLTVYYGKRXXHB-QGZVFWFLSA-N
MW406.52 g/mol
LogP3.71
Rot. Bonds7

About (2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide

(2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide (PubChem CID 7877968) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is (2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
PubChem CID7877968
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name(2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
SMILESCc1ccc(C)c(-n2nnnc2S[C@H](C)C(=O)N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C21H22N6OS/c1-15-10-11-16(2)19(14-15)27-21(23-24-25-27)29-17(3)20(28)26(13-7-12-22)18-8-5-4-6-9-18/h4-6,8-11,14,17H,7,13H2,1-3H3/t17-/m1/s1
InChIKeyFGLTVYYGKRXXHB-QGZVFWFLSA-N
XLogP3.71
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(2-cyanoethyl)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762387
(2S)-N-(2-cyanoethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 7786223
N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 2608994
N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 31099090
(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7866721
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877912
N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112782143
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7845435
(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7877902
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 16509647
(2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7826452
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 41189981

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide?
The IUPAC name of (2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide (CID 7877968) is (2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide.
What is the SMILES notation for (2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide?
The canonical SMILES for (2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide is Cc1ccc(C)c(-n2nnnc2S[C@H](C)C(=O)N(CCC#N)c2ccccc2)c1.
What is the InChIKey of (2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide?
The InChIKey is FGLTVYYGKRXXHB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-15-10-11-16(2)19(14-15)27-21(23-24-25-27)29-17(3)20(28)26(13-7-12-22)18-8-5-4-6-9-18/h4-6,8-11,14,17H,7,13H2,1-3H3/t17-/m1/s1.
What are the key properties of (2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide?
(2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide has a molecular weight of 406.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide is sourced from PubChem (CID 7877968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).