N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide

C21H29N3O6 — CID 54639022

IUPACN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CCN(C(=O)C[C@@H]2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)CC1
InChIInChI=1S/C21H29N3O6/c1-23-6-8-24(9-7-23)20(26)11-15-3-4-16(19(12-25)30-15)22-21(27)14-2-5-17-18(10-14)29-13-28-17/h2,5,10,15-16,19,25H,3-4,6-9,11-13H2,1H3,(H,22,27)/t15-,16-,19+/m0/s1
InChIKeyOCHDOPTVTSINTO-TXPKVOOTSA-N
MW419.48 g/mol
LogP0.22
Rot. Bonds5

About N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 54639022) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID54639022
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CCN(C(=O)C[C@@H]2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)CC1
InChIInChI=1S/C21H29N3O6/c1-23-6-8-24(9-7-23)20(26)11-15-3-4-16(19(12-25)30-15)22-21(27)14-2-5-17-18(10-14)29-13-28-17/h2,5,10,15-16,19,25H,3-4,6-9,11-13H2,1H3,(H,22,27)/t15-,16-,19+/m0/s1
InChIKeyOCHDOPTVTSINTO-TXPKVOOTSA-N
XLogP0.22
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]benzamide
CID 54640540
N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54643293
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54642549
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]benzamide
CID 54643587
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide
CID 154567269
N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54639934
N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54641048
N-[2-[(2S,5S,6S)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54641045
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 54643061
N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54638842
N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557321
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54639432

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide (CID 54639022) is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide is CN1CCN(C(=O)C[C@@H]2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)CC1.
What is the InChIKey of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OCHDOPTVTSINTO-TXPKVOOTSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-23-6-8-24(9-7-23)20(26)11-15-3-4-16(19(12-25)30-15)22-21(27)14-2-5-17-18(10-14)29-13-28-17/h2,5,10,15-16,19,25H,3-4,6-9,11-13H2,1H3,(H,22,27)/t15-,16-,19+/m0/s1.
What are the key properties of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54639022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).