1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

C16H28N4O2 — CID 129471752

IUPAC1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCC(C)C[C@@H]1OCCC[C@@H]1NC(=O)N[C@@H](C)c1cnn(C)c1
InChIInChI=1S/C16H28N4O2/c1-11(2)8-15-14(6-5-7-22-15)19-16(21)18-12(3)13-9-17-20(4)10-13/h9-12,14-15H,5-8H2,1-4H3,(H2,18,19,21)/t12-,14-,15-/m0/s1
InChIKeyUWZBNOBCRHKAQG-QEJZJMRPSA-N
MW308.43 g/mol
LogP2.37
Rot. Bonds5

About 1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 129471752) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID129471752
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCC(C)C[C@@H]1OCCC[C@@H]1NC(=O)N[C@@H](C)c1cnn(C)c1
InChIInChI=1S/C16H28N4O2/c1-11(2)8-15-14(6-5-7-22-15)19-16(21)18-12(3)13-9-17-20(4)10-13/h9-12,14-15H,5-8H2,1-4H3,(H2,18,19,21)/t12-,14-,15-/m0/s1
InChIKeyUWZBNOBCRHKAQG-QEJZJMRPSA-N
XLogP2.37
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea with MolForge

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Related Compounds

1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111631153
1-cyclohexyl-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 35276366
1-(4-methylcyclohexyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 71868289
(2S)-2-(2-methylpropyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]piperidine-1-carboxamide
CID 97080755
3-[[2-(2-methylpropyl)oxan-3-yl]carbamoylamino]propanoic acid
CID 122010680
1-cyclopentyl-N-[(2R,3R)-2-(2-methylpropyl)oxan-3-yl]pyrazole-3-carboxamide
CID 99786412
1-(3-hydroxybutyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111507032
1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea
CID 129475287
1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea
CID 146129464
2-amino-2-(1-methylpyrazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]acetamide
CID 113279805
1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 95932504
1-(2,3-dihydro-1-benzothiophen-3-yl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 122143288

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 129471752) is 1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is CC(C)C[C@@H]1OCCC[C@@H]1NC(=O)N[C@@H](C)c1cnn(C)c1.
What is the InChIKey of 1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is UWZBNOBCRHKAQG-QEJZJMRPSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-11(2)8-15-14(6-5-7-22-15)19-16(21)18-12(3)13-9-17-20(4)10-13/h9-12,14-15H,5-8H2,1-4H3,(H2,18,19,21)/t12-,14-,15-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 308.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(2-methylpropyl)oxan-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 129471752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).