N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C21H25N5O3S — CID 1267248

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2)cc1OCC
InChIInChI=1S/C21H25N5O3S/c1-3-28-18-11-10-16(14-19(18)29-4-2)12-13-22-20(27)15-30-21-23-24-25-26(21)17-8-6-5-7-9-17/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,22,27)
InChIKeyUWICAETZQUOGKT-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.91
Rot. Bonds11

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 1267248) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID1267248
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2)cc1OCC
InChIInChI=1S/C21H25N5O3S/c1-3-28-18-11-10-16(14-19(18)29-4-2)12-13-22-20(27)15-30-21-23-24-25-26(21)17-8-6-5-7-9-17/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,22,27)
InChIKeyUWICAETZQUOGKT-UHFFFAOYSA-N
XLogP2.91
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 1267248) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is CCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is UWICAETZQUOGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-3-28-18-11-10-16(14-19(18)29-4-2)12-13-22-20(27)15-30-21-23-24-25-26(21)17-8-6-5-7-9-17/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,22,27).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 427.53 g/mol, XLogP of 2.91, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 1267248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).