4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide

C18H18N6O3S — CID 2254911

IUPAC4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
SMILESCCOc1ccc(NC(=O)CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C18H18N6O3S/c1-2-27-15-9-5-13(6-10-15)20-16(25)11-28-18-21-22-23-24(18)14-7-3-12(4-8-14)17(19)26/h3-10H,2,11H2,1H3,(H2,19,26)(H,20,25)
InChIKeyPKADOGFQWKVGLP-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.89
Rot. Bonds8

About 4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide

4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide (PubChem CID 2254911) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
PubChem CID2254911
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
SMILESCCOc1ccc(NC(=O)CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C18H18N6O3S/c1-2-27-15-9-5-13(6-10-15)20-16(25)11-28-18-21-22-23-24(18)14-7-3-12(4-8-14)17(19)26/h3-10H,2,11H2,1H3,(H2,19,26)(H,20,25)
InChIKeyPKADOGFQWKVGLP-UHFFFAOYSA-N
XLogP1.89
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(4-ethylphenoxy)-1H-tetrazol-1-yl]benzamide
CID 934907
N-(4-ethoxyphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
CID 747770
N-(4-Methoxy-phenyl)-3-tetrazol-1-yl-benzamide
CID 644455
N-(4-ethoxyphenyl)-3-(1H-tetrazol-1-yl)benzamide
CID 648414
N-(4-Benzyloxy-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 649645
4-{5-[(2-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzoic acid methyl ester
CID 653523
N-(4-acetylphenyl)-2-[[1-(3,5-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 1175547
ethyl 4-({[4-(1H-tetrazol-1-yl)phenoxy]acetyl}amino)benzoate
CID 1259832
N-(2-methoxyphenyl)-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 2094416
N-(2-Methoxy-phenyl)-2-(1-p-tolyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 2616947
Furan-2-carboxylic acid (3-{2-[1-(4-acetyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-phenyl)-amide
CID 3213522
N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4-nitrobenzohydrazide
CID 5695521

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
The IUPAC name of 4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide (CID 2254911) is 4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide.
What is the SMILES notation for 4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
The canonical SMILES for 4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide is CCOc1ccc(NC(=O)CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
The InChIKey is PKADOGFQWKVGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-2-27-15-9-5-13(6-10-15)20-16(25)11-28-18-21-22-23-24(18)14-7-3-12(4-8-14)17(19)26/h3-10H,2,11H2,1H3,(H2,19,26)(H,20,25).
What are the key properties of 4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide has a molecular weight of 398.45 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide is sourced from PubChem (CID 2254911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).