N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide

C13H17N5OS — CID 21295517

IUPACN-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide
SMILESCN(Cc1ccccc1)C(=O)CCCSc1nn[nH]n1
InChIInChI=1S/C13H17N5OS/c1-18(10-11-6-3-2-4-7-11)12(19)8-5-9-20-13-14-16-17-15-13/h2-4,6-7H,5,8-10H2,1H3,(H,14,15,16,17)
InChIKeyFIWSIXXYYCQYGA-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.73
Rot. Bonds7

About N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide

N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide (PubChem CID 21295517) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide
PubChem CID21295517
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC NameN-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide
SMILESCN(Cc1ccccc1)C(=O)CCCSc1nn[nH]n1
InChIInChI=1S/C13H17N5OS/c1-18(10-11-6-3-2-4-7-11)12(19)8-5-9-20-13-14-16-17-15-13/h2-4,6-7H,5,8-10H2,1H3,(H,14,15,16,17)
InChIKeyFIWSIXXYYCQYGA-UHFFFAOYSA-N
XLogP1.73
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-2-(2H-tetrazol-5-yl)acetamide
CID 110498034
N-benzyl-N-methylpentanamide
CID 4629611
N-benzyl-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 112760111
N-benzyl-N-methyl-4-(methylamino)butanamide
CID 60842037
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
N-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233831
2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid
CID 69319311
N-benzyl-N-methyl-4-(propan-2-ylamino)butanamide
CID 60850765
N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide
CID 83970924
N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233830
3-(4-acetamidoanilino)-N-benzyl-N-methylpropanamide
CID 109020498

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide?
The IUPAC name of N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide (CID 21295517) is N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide.
What is the SMILES notation for N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide?
The canonical SMILES for N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide is CN(Cc1ccccc1)C(=O)CCCSc1nn[nH]n1.
What is the InChIKey of N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide?
The InChIKey is FIWSIXXYYCQYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-18(10-11-6-3-2-4-7-11)12(19)8-5-9-20-13-14-16-17-15-13/h2-4,6-7H,5,8-10H2,1H3,(H,14,15,16,17).
What are the key properties of N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide?
N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide has a molecular weight of 291.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-(2H-tetrazol-5-ylsulfanyl)butanamide is sourced from PubChem (CID 21295517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).