N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

C19H18N6OS — CID 16554861

IUPACN-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)Nc2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C19H18N6OS/c1-12-4-9-17(13(2)10-12)25-19(22-23-24-25)27-14(3)18(26)21-16-7-5-15(11-20)6-8-16/h4-10,14H,1-3H3,(H,21,26)
InChIKeyNSEHJBQHNHTKNM-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.27
Rot. Bonds5

About N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 16554861) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID16554861
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC NameN-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)Nc2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C19H18N6OS/c1-12-4-9-17(13(2)10-12)25-19(22-23-24-25)27-14(3)18(26)21-16-7-5-15(11-20)6-8-16/h4-10,14H,1-3H3,(H,21,26)
InChIKeyNSEHJBQHNHTKNM-UHFFFAOYSA-N
XLogP3.27
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4-cyanophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9407792
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
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2485542
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9493741
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7877974
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877912
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7987020
N-(4-cyanophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 17427781
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-cyanophenyl)propanamide
CID 8859328
N-(5-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 55418180
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 46677076

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 16554861) is N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1ccc(-n2nnnc2SC(C)C(=O)Nc2ccc(C#N)cc2)c(C)c1.
What is the InChIKey of N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is NSEHJBQHNHTKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-12-4-9-17(13(2)10-12)25-19(22-23-24-25)27-14(3)18(26)21-16-7-5-15(11-20)6-8-16/h4-10,14H,1-3H3,(H,21,26).
What are the key properties of N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 378.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 16554861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).