(2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide

C25H39N3O3 — CID 162989898

IUPAC(2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1O[C@@H](CCN2CCN(Cc3ccccc3)CC2)CC[C@@H]1O
InChIInChI=1S/C25H39N3O3/c29-23-12-11-22(31-24(23)25(30)26-21-9-5-2-6-10-21)13-14-27-15-17-28(18-16-27)19-20-7-3-1-4-8-20/h1,3-4,7-8,21-24,29H,2,5-6,9-19H2,(H,26,30)/t22-,23+,24+/m1/s1
InChIKeyLOLSSQVOHHYTCU-SGNDLWITSA-N
MW429.61 g/mol
LogP2.55
Rot. Bonds7

About (2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide

(2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide (PubChem CID 162989898) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is (2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide
PubChem CID162989898
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name(2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1O[C@@H](CCN2CCN(Cc3ccccc3)CC2)CC[C@@H]1O
InChIInChI=1S/C25H39N3O3/c29-23-12-11-22(31-24(23)25(30)26-21-9-5-2-6-10-21)13-14-27-15-17-28(18-16-27)19-20-7-3-1-4-8-20/h1,3-4,7-8,21-24,29H,2,5-6,9-19H2,(H,26,30)/t22-,23+,24+/m1/s1
InChIKeyLOLSSQVOHHYTCU-SGNDLWITSA-N
XLogP2.55
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-N-cyclopentylpiperidine-4-carboxamide
CID 2186968
(2S)-2-(4-benzylpiperazin-1-yl)-N-cyclohexylpropanamide
CID 51613241
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
5-(4-benzylpiperazin-1-yl)-N-cyclopentylpyridine-2-carboxamide
CID 109182201
(2S)-2-(4-benzylpiperazin-1-yl)-N-cyclopentylpropanamide
CID 2410459
(1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351961
N-(1-benzylpiperidin-4-yl)-2,2-dichlorocyclopropane-1-carboxamide
CID 24654457
5-(4-benzylpiperazine-1-carbonyl)-N-cyclohexyl-1H-imidazole-4-carboxamide
CID 46264397
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide
CID 2408859
2-(4-benzylpiperazin-1-yl)-N-(cyclohexylmethyl)acetamide
CID 31127901
2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 110959918

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide?
The IUPAC name of (2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide (CID 162989898) is (2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide.
What is the SMILES notation for (2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide?
The canonical SMILES for (2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide is O=C(NC1CCCCC1)[C@H]1O[C@@H](CCN2CCN(Cc3ccccc3)CC2)CC[C@@H]1O.
What is the InChIKey of (2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide?
The InChIKey is LOLSSQVOHHYTCU-SGNDLWITSA-N. The full InChI is InChI=1S/C25H39N3O3/c29-23-12-11-22(31-24(23)25(30)26-21-9-5-2-6-10-21)13-14-27-15-17-28(18-16-27)19-20-7-3-1-4-8-20/h1,3-4,7-8,21-24,29H,2,5-6,9-19H2,(H,26,30)/t22-,23+,24+/m1/s1.
What are the key properties of (2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide?
(2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide is sourced from PubChem (CID 162989898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).