1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea

C20H28N4O2 — CID 126438052

IUPAC1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea
SMILESCN(Cc1ccon1)C(=O)NC[C@@H]1CCCN(CCc2ccccc2)C1
InChIInChI=1S/C20H28N4O2/c1-23(16-19-10-13-26-22-19)20(25)21-14-18-8-5-11-24(15-18)12-9-17-6-3-2-4-7-17/h2-4,6-7,10,13,18H,5,8-9,11-12,14-16H2,1H3,(H,21,25)/t18-/m0/s1
InChIKeySHAWATGKICMTBU-SFHVURJKSA-N
MW356.47 g/mol
LogP2.77
Rot. Bonds7

About 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea

1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea (PubChem CID 126438052) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea
PubChem CID126438052
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea
SMILESCN(Cc1ccon1)C(=O)NC[C@@H]1CCCN(CCc2ccccc2)C1
InChIInChI=1S/C20H28N4O2/c1-23(16-19-10-13-26-22-19)20(25)21-14-18-8-5-11-24(15-18)12-9-17-6-3-2-4-7-17/h2-4,6-7,10,13,18H,5,8-9,11-12,14-16H2,1H3,(H,21,25)/t18-/m0/s1
InChIKeySHAWATGKICMTBU-SFHVURJKSA-N
XLogP2.77
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea with MolForge

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Related Compounds

4-ethyl-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 126426505
N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]ethanamine
CID 54794486
3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide
CID 45249822
N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 126453520
2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide
CID 25385090
(4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
CID 51709316
N,N-dimethyl-4-[4-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methylamino]piperidin-1-yl]benzamide
CID 42451656
2-(methylamino)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 120704332
N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
CID 126427116
3-[(1-ethylpiperidin-3-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
CID 121499552
1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-propylurea
CID 25448302
(2R,6R)-2,6-dimethyl-N-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 100844139

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea?
The IUPAC name of 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea (CID 126438052) is 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea is CN(Cc1ccon1)C(=O)NC[C@@H]1CCCN(CCc2ccccc2)C1.
What is the InChIKey of 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea?
The InChIKey is SHAWATGKICMTBU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-23(16-19-10-13-26-22-19)20(25)21-14-18-8-5-11-24(15-18)12-9-17-6-3-2-4-7-17/h2-4,6-7,10,13,18H,5,8-9,11-12,14-16H2,1H3,(H,21,25)/t18-/m0/s1.
What are the key properties of 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea?
1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea has a molecular weight of 356.47 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea is sourced from PubChem (CID 126438052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).