3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide

C22H25N5O3S — CID 122640785

IUPAC3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide
SMILESCCc1nnnn1-c1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C22H25N5O3S/c1-4-20-24-25-26-27(20)19-12-17(16-7-5-15(2)6-8-16)11-18(13-19)21(28)23-22(3)9-10-31(29,30)14-22/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,23,28)
InChIKeyYZVZZEHMLWHVSQ-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.51
Rot. Bonds5

About 3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide

3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide (PubChem CID 122640785) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide
PubChem CID122640785
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide
SMILESCCc1nnnn1-c1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C22H25N5O3S/c1-4-20-24-25-26-27(20)19-12-17(16-7-5-15(2)6-8-16)11-18(13-19)21(28)23-22(3)9-10-31(29,30)14-22/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,23,28)
InChIKeyYZVZZEHMLWHVSQ-UHFFFAOYSA-N
XLogP2.51
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide?
The IUPAC name of 3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide (CID 122640785) is 3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide.
What is the SMILES notation for 3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide?
The canonical SMILES for 3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide is CCc1nnnn1-c1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of 3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide?
The InChIKey is YZVZZEHMLWHVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-4-20-24-25-26-27(20)19-12-17(16-7-5-15(2)6-8-16)11-18(13-19)21(28)23-22(3)9-10-31(29,30)14-22/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,23,28).
What are the key properties of 3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide?
3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide has a molecular weight of 439.54 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide is sourced from PubChem (CID 122640785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).