N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide

C24H34N4O4 — CID 54644228

IUPACN-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide
SMILESCOc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCCCC3)[C@H](CO)O2)nn1
InChIInChI=1S/C24H34N4O4/c1-31-22-10-6-5-9-19(22)21-15-28(27-26-21)14-13-18-11-12-20(23(16-29)32-18)25-24(30)17-7-3-2-4-8-17/h5-6,9-10,15,17-18,20,23,29H,2-4,7-8,11-14,16H2,1H3,(H,25,30)/t18-,20+,23+/m1/s1
InChIKeyCLHWPOAUJXNTFQ-RFWXGWTQSA-N
MW442.56 g/mol
LogP2.95
Rot. Bonds8

About N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide

N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide (PubChem CID 54644228) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide
PubChem CID54644228
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC NameN-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide
SMILESCOc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCCCC3)[C@H](CO)O2)nn1
InChIInChI=1S/C24H34N4O4/c1-31-22-10-6-5-9-19(22)21-15-28(27-26-21)14-13-18-11-12-20(23(16-29)32-18)25-24(30)17-7-3-2-4-8-17/h5-6,9-10,15,17-18,20,23,29H,2-4,7-8,11-14,16H2,1H3,(H,25,30)/t18-,20+,23+/m1/s1
InChIKeyCLHWPOAUJXNTFQ-RFWXGWTQSA-N
XLogP2.95
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea
CID 54641759
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide
CID 54641786
2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide
CID 54641606
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide
CID 54638268
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]cyclohexanecarboxamide
CID 54640799
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
CID 54640399
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
1-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54642461
1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54642467
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54640954
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide
CID 54643437

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide (CID 54644228) is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide is COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCCCC3)[C@H](CO)O2)nn1.
What is the InChIKey of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide?
The InChIKey is CLHWPOAUJXNTFQ-RFWXGWTQSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-31-22-10-6-5-9-19(22)21-15-28(27-26-21)14-13-18-11-12-20(23(16-29)32-18)25-24(30)17-7-3-2-4-8-17/h5-6,9-10,15,17-18,20,23,29H,2-4,7-8,11-14,16H2,1H3,(H,25,30)/t18-,20+,23+/m1/s1.
What are the key properties of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide?
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide has a molecular weight of 442.56 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 54644228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).