1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea

C20H35N5O3 — CID 54645791

IUPAC1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea
SMILESCCCNC(=O)N[C@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO
InChIInChI=1S/C20H35N5O3/c1-2-11-21-20(27)22-17-9-8-16(28-19(17)14-26)10-12-25-13-18(23-24-25)15-6-4-3-5-7-15/h13,15-17,19,26H,2-12,14H2,1H3,(H2,21,22,27)/t16-,17-,19-/m0/s1
InChIKeyDEXIUYVPHBRLOT-LNLFQRSKSA-N
MW393.53 g/mol
LogP2.33
Rot. Bonds8

About 1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea

1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea (PubChem CID 54645791) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea.

Molecular Properties

Compound Name1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea
PubChem CID54645791
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Name1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea
SMILESCCCNC(=O)N[C@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO
InChIInChI=1S/C20H35N5O3/c1-2-11-21-20(27)22-17-9-8-16(28-19(17)14-26)10-12-25-13-18(23-24-25)15-6-4-3-5-7-15/h13,15-17,19,26H,2-12,14H2,1H3,(H2,21,22,27)/t16-,17-,19-/m0/s1
InChIKeyDEXIUYVPHBRLOT-LNLFQRSKSA-N
XLogP2.33
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
CID 54645748
N-[(2R,3R,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide
CID 54638338
N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54641838
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]cyclohexanecarboxamide
CID 54640799
N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54645059
N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 71760138
1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea
CID 54645104
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645259
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645262
N-[(2R,3R,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide
CID 54645028
N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54645017
N-[(2R,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54645014

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea?
The IUPAC name of 1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea (CID 54645791) is 1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea.
What is the SMILES notation for 1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea?
The canonical SMILES for 1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea is CCCNC(=O)N[C@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO.
What is the InChIKey of 1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea?
The InChIKey is DEXIUYVPHBRLOT-LNLFQRSKSA-N. The full InChI is InChI=1S/C20H35N5O3/c1-2-11-21-20(27)22-17-9-8-16(28-19(17)14-26)10-12-25-13-18(23-24-25)15-6-4-3-5-7-15/h13,15-17,19,26H,2-12,14H2,1H3,(H2,21,22,27)/t16-,17-,19-/m0/s1.
What are the key properties of 1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea?
1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea has a molecular weight of 393.53 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea is sourced from PubChem (CID 54645791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).