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

C23H29N5O3S — CID 1267775

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(C)cc2C)cc1OCC
InChIInChI=1S/C23H29N5O3S/c1-5-30-20-10-8-18(14-21(20)31-6-2)11-12-24-22(29)15-32-23-25-26-27-28(23)19-9-7-16(3)13-17(19)4/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,24,29)
InChIKeyRSWPETPOVWELPA-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.53
Rot. Bonds11

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

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1267775) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1267775
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(C)cc2C)cc1OCC
InChIInChI=1S/C23H29N5O3S/c1-5-30-20-10-8-18(14-21(20)31-6-2)11-12-24-22(29)15-32-23-25-26-27-28(23)19-9-7-16(3)13-17(19)4/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,24,29)
InChIKeyRSWPETPOVWELPA-UHFFFAOYSA-N
XLogP3.53
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.53
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-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 1267775) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is CCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(C)cc2C)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is RSWPETPOVWELPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-5-30-20-10-8-18(14-21(20)31-6-2)11-12-24-22(29)15-32-23-25-26-27-28(23)19-9-7-16(3)13-17(19)4/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,24,29).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 455.58 g/mol, XLogP of 3.53, 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-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1267775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).