(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide

C21H33N3O3 — CID 38025535

IUPAC(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide
SMILESCN1CCN(CC[C@@H]2CC[C@H](O)[C@@H](C(=O)N(C)Cc3ccccc3)O2)CC1
InChIInChI=1S/C21H33N3O3/c1-22-12-14-24(15-13-22)11-10-18-8-9-19(25)20(27-18)21(26)23(2)16-17-6-4-3-5-7-17/h3-7,18-20,25H,8-16H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeyVNWIGWWSJQLIDM-UFYCRDLUSA-N
MW375.51 g/mol
LogP1.19
Rot. Bonds6

About (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide

(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide (PubChem CID 38025535) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide
PubChem CID38025535
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide
SMILESCN1CCN(CC[C@@H]2CC[C@H](O)[C@@H](C(=O)N(C)Cc3ccccc3)O2)CC1
InChIInChI=1S/C21H33N3O3/c1-22-12-14-24(15-13-22)11-10-18-8-9-19(25)20(27-18)21(26)23(2)16-17-6-4-3-5-7-17/h3-7,18-20,25H,8-16H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeyVNWIGWWSJQLIDM-UFYCRDLUSA-N
XLogP1.19
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
CID 163141301
(2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
CID 163156617
(2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide
CID 163181573
(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]oxane-2-carboxamide
CID 38025514
(2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide
CID 162989898
N-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopentanecarboxamide
CID 110670044
1-[4-[2-[(2S,5S,6S)-5-hydroxy-6-(morpholine-4-carbonyl)oxan-2-yl]ethyl]piperazin-1-yl]ethanone
CID 38025674
N-benzyl-3-(4-benzylpiperazin-1-yl)-N-methylpropanamide
CID 109020407
N-benzyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylacetamide
CID 60645191
N-benzyl-N-methyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944328
(2R,3S)-N-benzyl-4-cyclopropyl-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide
CID 163336226
N-benzyl-2-(4-ethylpiperazin-1-yl)-N-methyl-2-oxoacetamide
CID 108518814

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide?
The IUPAC name of (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide (CID 38025535) is (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide.
What is the SMILES notation for (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide?
The canonical SMILES for (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide is CN1CCN(CC[C@@H]2CC[C@H](O)[C@@H](C(=O)N(C)Cc3ccccc3)O2)CC1.
What is the InChIKey of (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide?
The InChIKey is VNWIGWWSJQLIDM-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-22-12-14-24(15-13-22)11-10-18-8-9-19(25)20(27-18)21(26)23(2)16-17-6-4-3-5-7-17/h3-7,18-20,25H,8-16H2,1-2H3/t18-,19-,20-/m0/s1.
What are the key properties of (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide?
(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide has a molecular weight of 375.51 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide is sourced from PubChem (CID 38025535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).