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

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Related Compounds

5-[[2-[1-(2,5-Dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide
CID 2548048
N-(3-acetylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
CID 2925271
N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
CID 57851129
N-[1-(4-fluorophenyl)cyclopropyl]-3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide
CID 57851302
N-[1-(3-fluorophenyl)cyclopropyl]-3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide
CID 57851491
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
CID 76643033
N-tert-butyl-3-(4-fluorophenyl)-5-(5-methyltetrazol-1-yl)benzamide
CID 122640739
3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
CID 122640743
N-tert-butyl-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide
CID 122640750
3-(4-fluorophenyl)-5-(5-methyltetrazol-1-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
CID 122640772
3-(5-tert-butyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(2-methylbutan-2-yl)benzamide
CID 122640776
N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(5-propan-2-yltetrazol-1-yl)-5-[4-(trifluoromethyl)phenyl]benzamide
CID 122640777

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).