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

C19H22F2N2O3S — CID 87003192

IUPAC3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1ccccc1OC(F)F)N(Cc1cccs1)CC1CCCO1
InChIInChI=1S/C19H22F2N2O3S/c20-18(21)26-17-8-2-1-5-14(17)11-22-19(24)23(12-15-6-3-9-25-15)13-16-7-4-10-27-16/h1-2,4-5,7-8,10,15,18H,3,6,9,11-13H2,(H,22,24)
InChIKeyKINMOFOAGMGEGO-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.24
Rot. Bonds8

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

3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea (PubChem CID 87003192) has the molecular formula C19H22F2N2O3S and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
PubChem CID87003192
Molecular FormulaC19H22F2N2O3S
Molecular Weight396.46 g/mol
Exact Mass396.13
IUPAC Name3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1ccccc1OC(F)F)N(Cc1cccs1)CC1CCCO1
InChIInChI=1S/C19H22F2N2O3S/c20-18(21)26-17-8-2-1-5-14(17)11-22-19(24)23(12-15-6-3-9-25-15)13-16-7-4-10-27-16/h1-2,4-5,7-8,10,15,18H,3,6,9,11-13H2,(H,22,24)
InChIKeyKINMOFOAGMGEGO-UHFFFAOYSA-N
XLogP4.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-cyclopentyloxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 55929307
3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95598545
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
4-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55520684
3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 55929397
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
2-amino-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 54869237
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea (CID 87003192) is 3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea is O=C(NCc1ccccc1OC(F)F)N(Cc1cccs1)CC1CCCO1.
What is the InChIKey of 3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
The InChIKey is KINMOFOAGMGEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O3S/c20-18(21)26-17-8-2-1-5-14(17)11-22-19(24)23(12-15-6-3-9-25-15)13-16-7-4-10-27-16/h1-2,4-5,7-8,10,15,18H,3,6,9,11-13H2,(H,22,24).
What are the key properties of 3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea has a molecular weight of 396.46 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 87003192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).