3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea

C23H30N2O3S — CID 55929307

IUPAC3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1ccccc1OC1CCCC1)N(Cc1cccs1)CC1CCCO1
InChIInChI=1S/C23H30N2O3S/c26-23(25(16-20-10-5-13-27-20)17-21-11-6-14-29-21)24-15-18-7-1-4-12-22(18)28-19-8-2-3-9-19/h1,4,6-7,11-12,14,19-20H,2-3,5,8-10,13,15-17H2,(H,24,26)
InChIKeyPTQNNTCDWHXNGF-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.96
Rot. Bonds8

About 3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea

3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea (PubChem CID 55929307) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
PubChem CID55929307
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1ccccc1OC1CCCC1)N(Cc1cccs1)CC1CCCO1
InChIInChI=1S/C23H30N2O3S/c26-23(25(16-20-10-5-13-27-20)17-21-11-6-14-29-21)24-15-18-7-1-4-12-22(18)28-19-8-2-3-9-19/h1,4,6-7,11-12,14,19-20H,2-3,5,8-10,13,15-17H2,(H,24,26)
InChIKeyPTQNNTCDWHXNGF-UHFFFAOYSA-N
XLogP4.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 87003192
3-[2-(2-fluorophenyl)ethyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 87000019
1-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-ynyl-1-(thiophen-2-ylmethyl)urea
CID 94179313
1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)urea
CID 95581392
3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 55929397
N-benzyl-2-[ethylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7225834
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164819
3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95598545
N-(oxolan-2-ylmethyl)-3-[(2-phenylacetyl)amino]-N-(thiophen-2-ylmethyl)propanamide
CID 134012194
4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 78810036
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 95287975
N-(oxolan-2-ylmethyl)-2-(propylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 60687494

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea (CID 55929307) is 3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea is O=C(NCc1ccccc1OC1CCCC1)N(Cc1cccs1)CC1CCCO1.
What is the InChIKey of 3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
The InChIKey is PTQNNTCDWHXNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c26-23(25(16-20-10-5-13-27-20)17-21-11-6-14-29-21)24-15-18-7-1-4-12-22(18)28-19-8-2-3-9-19/h1,4,6-7,11-12,14,19-20H,2-3,5,8-10,13,15-17H2,(H,24,26).
What are the key properties of 3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea has a molecular weight of 414.57 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 55929307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).