3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea

C25H29N3O4S — CID 55929397

IUPAC3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
SMILESCCOc1ccccc1Oc1ccc(CNC(=O)N(Cc2cccs2)CC2CCCO2)cn1
InChIInChI=1S/C25H29N3O4S/c1-2-30-22-9-3-4-10-23(22)32-24-12-11-19(15-26-24)16-27-25(29)28(17-20-7-5-13-31-20)18-21-8-6-14-33-21/h3-4,6,8-12,14-15,20H,2,5,7,13,16-18H2,1H3,(H,27,29)
InChIKeyYSQWMGOSKHUYED-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.22
Rot. Bonds10

About 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea

3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea (PubChem CID 55929397) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
PubChem CID55929397
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
SMILESCCOc1ccccc1Oc1ccc(CNC(=O)N(Cc2cccs2)CC2CCCO2)cn1
InChIInChI=1S/C25H29N3O4S/c1-2-30-22-9-3-4-10-23(22)32-24-12-11-19(15-26-24)16-27-25(29)28(17-20-7-5-13-31-20)18-21-8-6-14-33-21/h3-4,6,8-12,14-15,20H,2,5,7,13,16-18H2,1H3,(H,27,29)
InChIKeyYSQWMGOSKHUYED-UHFFFAOYSA-N
XLogP5.22
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea with MolForge

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Related Compounds

3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 55929307
1-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-ynyl-1-(thiophen-2-ylmethyl)urea
CID 94179313
3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 87003192
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164819
N-benzyl-2-[ethylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7225834
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 60717923
1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)urea
CID 95581392
4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 55773459
3-(2,3-dimethylphenoxy)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 55595482
3-[2-(2-fluorophenyl)ethyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 87000019
N-(oxolan-2-ylmethyl)-2-(propylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 60687494
N-(oxolan-2-ylmethyl)-3-[(2-phenylacetyl)amino]-N-(thiophen-2-ylmethyl)propanamide
CID 134012194

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea (CID 55929397) is 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea is CCOc1ccccc1Oc1ccc(CNC(=O)N(Cc2cccs2)CC2CCCO2)cn1.
What is the InChIKey of 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
The InChIKey is YSQWMGOSKHUYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-2-30-22-9-3-4-10-23(22)32-24-12-11-19(15-26-24)16-27-25(29)28(17-20-7-5-13-31-20)18-21-8-6-14-33-21/h3-4,6,8-12,14-15,20H,2,5,7,13,16-18H2,1H3,(H,27,29).
What are the key properties of 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea has a molecular weight of 467.59 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 55929397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).