1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea

C20H31N3O2S — CID 91812798

IUPAC1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea
SMILESCSc1ccccc1CN1CCC(CNC(=O)NCC2CCCO2)CC1
InChIInChI=1S/C20H31N3O2S/c1-26-19-7-3-2-5-17(19)15-23-10-8-16(9-11-23)13-21-20(24)22-14-18-6-4-12-25-18/h2-3,5,7,16,18H,4,6,8-15H2,1H3,(H2,21,22,24)
InChIKeyHUPVKSATGRTONG-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.10
Rot. Bonds7

About 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea

1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 91812798) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea
PubChem CID91812798
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea
SMILESCSc1ccccc1CN1CCC(CNC(=O)NCC2CCCO2)CC1
InChIInChI=1S/C20H31N3O2S/c1-26-19-7-3-2-5-17(19)15-23-10-8-16(9-11-23)13-21-20(24)22-14-18-6-4-12-25-18/h2-3,5,7,16,18H,4,6,8-15H2,1H3,(H2,21,22,24)
InChIKeyHUPVKSATGRTONG-UHFFFAOYSA-N
XLogP3.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea with MolForge

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Related Compounds

1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92967958
2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2228852
1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 95320670
(1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 95986165
1-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 163328027
1-(oxolan-2-ylmethyl)-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]urea
CID 91812788
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 100676870
4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105538
(2R)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30625134
1-(2-ethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 3764609
1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 91812794
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 72880001

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea (CID 91812798) is 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea is CSc1ccccc1CN1CCC(CNC(=O)NCC2CCCO2)CC1.
What is the InChIKey of 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is HUPVKSATGRTONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-26-19-7-3-2-5-17(19)15-23-10-8-16(9-11-23)13-21-20(24)22-14-18-6-4-12-25-18/h2-3,5,7,16,18H,4,6,8-15H2,1H3,(H2,21,22,24).
What are the key properties of 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea?
1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 377.55 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 91812798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).