N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide

C17H23N5OS — CID 60564225

IUPACN-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
SMILESC=CCn1nnnc1SCC(=O)NC(CC(C)C)c1ccccc1
InChIInChI=1S/C17H23N5OS/c1-4-10-22-17(19-20-21-22)24-12-16(23)18-15(11-13(2)3)14-8-6-5-7-9-14/h4-9,13,15H,1,10-12H2,2-3H3,(H,18,23)
InChIKeyXVHVIRSPXREDAH-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.85
Rot. Bonds9

About N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide

N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide (PubChem CID 60564225) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
PubChem CID60564225
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC NameN-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
SMILESC=CCn1nnnc1SCC(=O)NC(CC(C)C)c1ccccc1
InChIInChI=1S/C17H23N5OS/c1-4-10-22-17(19-20-21-22)24-12-16(23)18-15(11-13(2)3)14-8-6-5-7-9-14/h4-9,13,15H,1,10-12H2,2-3H3,(H,18,23)
InChIKeyXVHVIRSPXREDAH-UHFFFAOYSA-N
XLogP2.85
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 51560897
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51270218
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8798833
N-(3-methyl-1-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 43028451
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8538530
N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9151502
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028507
N-(3-methyl-1-phenylbutyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 51190609
N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide
CID 51106587
N-[(1S)-3-methyl-1-phenylbutyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 8522482
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8723611
2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
CID 5302586

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide (CID 60564225) is N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide is C=CCn1nnnc1SCC(=O)NC(CC(C)C)c1ccccc1.
What is the InChIKey of N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is XVHVIRSPXREDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-4-10-22-17(19-20-21-22)24-12-16(23)18-15(11-13(2)3)14-8-6-5-7-9-14/h4-9,13,15H,1,10-12H2,2-3H3,(H,18,23).
What are the key properties of N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 345.47 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 60564225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).