1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea

C20H25Cl2N5O3 — CID 54645104

IUPAC1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@H]1CO
InChIInChI=1S/C20H25Cl2N5O3/c21-15-5-3-13(9-16(15)22)23-20(29)24-17-6-4-14(30-19(17)11-28)7-8-27-10-18(25-26-27)12-1-2-12/h3,5,9-10,12,14,17,19,28H,1-2,4,6-8,11H2,(H2,23,24,29)/t14-,17-,19-/m0/s1
InChIKeyWNHGXKKZDAYJOK-FNHZYXHNSA-N
MW454.36 g/mol
LogP3.58
Rot. Bonds7

About 1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea

1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea (PubChem CID 54645104) has the molecular formula C20H25Cl2N5O3 and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea
PubChem CID54645104
Molecular FormulaC20H25Cl2N5O3
Molecular Weight454.36 g/mol
Exact Mass453.13
IUPAC Name1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@H]1CO
InChIInChI=1S/C20H25Cl2N5O3/c21-15-5-3-13(9-16(15)22)23-20(29)24-17-6-4-14(30-19(17)11-28)7-8-27-10-18(25-26-27)12-1-2-12/h3,5,9-10,12,14,17,19,28H,1-2,4,6-8,11H2,(H2,23,24,29)/t14-,17-,19-/m0/s1
InChIKeyWNHGXKKZDAYJOK-FNHZYXHNSA-N
XLogP3.58
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea 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

1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644392
1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea
CID 54642454
1-[(2S,3R,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-chlorophenyl)urea
CID 54639026
1-[(2S,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-chlorophenyl)urea
CID 54639028
1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea
CID 54645791
N-[(2R,3R,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide
CID 54645028
1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644767
1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644768
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54644052
N-[(2S,3R,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54639323
1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54643963
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54639263

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea (CID 54645104) is 1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@H]1CO.
What is the InChIKey of 1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is WNHGXKKZDAYJOK-FNHZYXHNSA-N. The full InChI is InChI=1S/C20H25Cl2N5O3/c21-15-5-3-13(9-16(15)22)23-20(29)24-17-6-4-14(30-19(17)11-28)7-8-27-10-18(25-26-27)12-1-2-12/h3,5,9-10,12,14,17,19,28H,1-2,4,6-8,11H2,(H2,23,24,29)/t14-,17-,19-/m0/s1.
What are the key properties of 1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea?
1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 454.36 g/mol, XLogP of 3.58, 7 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-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 54645104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).