1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea

C21H29N5O5 — CID 54642454

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea
SMILESCCCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@H](CO)O2)nn1
InChIInChI=1S/C21H29N5O5/c1-2-3-15-11-26(25-24-15)9-8-16-5-6-17(20(12-27)31-16)23-21(28)22-14-4-7-18-19(10-14)30-13-29-18/h4,7,10-11,16-17,20,27H,2-3,5-6,8-9,12-13H2,1H3,(H2,22,23,28)/t16-,17-,20+/m1/s1
InChIKeyIGZZKGWMEGNSAE-HLIPFELVSA-N
MW431.49 g/mol
LogP2.08
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea (PubChem CID 54642454) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea
PubChem CID54642454
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea
SMILESCCCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@H](CO)O2)nn1
InChIInChI=1S/C21H29N5O5/c1-2-3-15-11-26(25-24-15)9-8-16-5-6-17(20(12-27)31-16)23-21(28)22-14-4-7-18-19(10-14)30-13-29-18/h4,7,10-11,16-17,20,27H,2-3,5-6,8-9,12-13H2,1H3,(H2,22,23,28)/t16-,17-,20+/m1/s1
InChIKeyIGZZKGWMEGNSAE-HLIPFELVSA-N
XLogP2.08
TPSA119.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54643857
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
N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
CID 54644991
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644392
2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide
CID 54644204
N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54644635
1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54639265
2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 54641111
2-[(2R,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 54641109

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea?
The IUPAC name of 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) is 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea is CCCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@H](CO)O2)nn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea?
The InChIKey is IGZZKGWMEGNSAE-HLIPFELVSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-2-3-15-11-26(25-24-15)9-8-16-5-6-17(20(12-27)31-16)23-21(28)22-14-4-7-18-19(10-14)30-13-29-18/h4,7,10-11,16-17,20,27H,2-3,5-6,8-9,12-13H2,1H3,(H2,22,23,28)/t16-,17-,20+/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea has a molecular weight of 431.49 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea is sourced from PubChem (CID 54642454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).