N-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide

C21H18N6O2S — CID 1452324

IUPACN-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1cccnc1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H18N6O2S/c28-20(15-30-21-24-25-26-27(21)18-7-4-12-22-13-18)23-17-8-10-19(11-9-17)29-14-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,23,28)
InChIKeyXRRBUJYRRIYEAS-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.37
Rot. Bonds8

About N-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide

N-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide (PubChem CID 1452324) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide
PubChem CID1452324
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC NameN-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1cccnc1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H18N6O2S/c28-20(15-30-21-24-25-26-27(21)18-7-4-12-22-13-18)23-17-8-10-19(11-9-17)29-14-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,23,28)
InChIKeyXRRBUJYRRIYEAS-UHFFFAOYSA-N
XLogP3.37
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide (CID 1452324) is N-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1cccnc1)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide?
The InChIKey is XRRBUJYRRIYEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c28-20(15-30-21-24-25-26-27(21)18-7-4-12-22-13-18)23-17-8-10-19(11-9-17)29-14-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,23,28).
What are the key properties of N-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide?
N-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide has a molecular weight of 418.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylmethoxyphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 1452324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).