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

C17H22N6OS — CID 42918669

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NC(C)(C#N)C(C)C)cc1C
InChIInChI=1S/C17H22N6OS/c1-11(2)17(5,10-18)19-15(24)9-25-16-20-21-22-23(16)14-7-6-12(3)13(4)8-14/h6-8,11H,9H2,1-5H3,(H,19,24)
InChIKeyGOCXCXCDFYYTPT-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.43
Rot. Bonds6

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

N-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 42918669) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID42918669
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NC(C)(C#N)C(C)C)cc1C
InChIInChI=1S/C17H22N6OS/c1-11(2)17(5,10-18)19-15(24)9-25-16-20-21-22-23(16)14-7-6-12(3)13(4)8-14/h6-8,11H,9H2,1-5H3,(H,19,24)
InChIKeyGOCXCXCDFYYTPT-UHFFFAOYSA-N
XLogP2.43
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26650190
N-(tert-butylcarbamoyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7534560
N-butan-2-yl-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46677048
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7534557
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7534488
N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8977346
N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 46648587
(2S)-2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-propylpropanamide
CID 8977397
N-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzamide
CID 7661538
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7661606
N-tert-butyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615701
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 7661482

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 42918669) is N-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-n2nnnc2SCC(=O)NC(C)(C#N)C(C)C)cc1C.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is GOCXCXCDFYYTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-11(2)17(5,10-18)19-15(24)9-25-16-20-21-22-23(16)14-7-6-12(3)13(4)8-14/h6-8,11H,9H2,1-5H3,(H,19,24).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 358.47 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 42918669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).