N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide

C13H22N6OS — CID 46648587

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(C)Cn1nnnc1SCC(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C13H22N6OS/c1-9(2)6-19-12(16-17-18-19)21-7-11(20)15-13(5,8-14)10(3)4/h9-10H,6-7H2,1-5H3,(H,15,20)
InChIKeyTWTSMDKDPGJFJI-UHFFFAOYSA-N
MW310.43 g/mol
LogP1.48
Rot. Bonds7

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

N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 46648587) has the molecular formula C13H22N6OS and a molecular weight of 310.43 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID46648587
Molecular FormulaC13H22N6OS
Molecular Weight310.43 g/mol
Exact Mass310.16
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(C)Cn1nnnc1SCC(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C13H22N6OS/c1-9(2)6-19-12(16-17-18-19)21-7-11(20)15-13(5,8-14)10(3)4/h9-10H,6-7H2,1-5H3,(H,15,20)
InChIKeyTWTSMDKDPGJFJI-UHFFFAOYSA-N
XLogP1.48
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyano-3-methylbutan-2-yl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51244520
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26650190
N-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 42918669
N-(2-cyano-3-methylbutan-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 5114948
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51270218
N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 36795284
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40569122
N-(3-methoxypropyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 36795278
2-(4-bromophenyl)sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669494
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42333833
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2543070
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2570962

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide (CID 46648587) is N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide is CC(C)Cn1nnnc1SCC(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is TWTSMDKDPGJFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6OS/c1-9(2)6-19-12(16-17-18-19)21-7-11(20)15-13(5,8-14)10(3)4/h9-10H,6-7H2,1-5H3,(H,15,20).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 310.43 g/mol, XLogP of 1.48, 7 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-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 46648587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).