N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide

C21H24N4O6 — CID 54645338

IUPACN-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
SMILESO=C(NCC[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N4O6/c26-11-19-15(25-21(28)16-10-22-7-8-23-16)3-2-14(31-19)5-6-24-20(27)13-1-4-17-18(9-13)30-12-29-17/h1,4,7-10,14-15,19,26H,2-3,5-6,11-12H2,(H,24,27)(H,25,28)/t14-,15-,19-/m0/s1
InChIKeyCMHBXEVRBHSSGM-DOXZYTNZSA-N
MW428.45 g/mol
LogP0.66
Rot. Bonds7

About N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide

N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide (PubChem CID 54645338) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
PubChem CID54645338
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC NameN-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
SMILESO=C(NCC[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N4O6/c26-11-19-15(25-21(28)16-10-22-7-8-23-16)3-2-14(31-19)5-6-24-20(27)13-1-4-17-18(9-13)30-12-29-17/h1,4,7-10,14-15,19,26H,2-3,5-6,11-12H2,(H,24,27)(H,25,28)/t14-,15-,19-/m0/s1
InChIKeyCMHBXEVRBHSSGM-DOXZYTNZSA-N
XLogP0.66
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 54645303
N-[2-[(2S,5S,6S)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 54640588
N-[(2S,3R,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640425
N-[(2R,3S,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640111
N-[(2R,3R,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640109
N-[2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 54639527
N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54643625
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 108557429
N'-(1,3-benzodioxole-5-carbonyl)pyrazine-2-carbohydrazide
CID 17388270
N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54639934

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide (CID 54645338) is N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide is O=C(NCC[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide?
The InChIKey is CMHBXEVRBHSSGM-DOXZYTNZSA-N. The full InChI is InChI=1S/C21H24N4O6/c26-11-19-15(25-21(28)16-10-22-7-8-23-16)3-2-14(31-19)5-6-24-20(27)13-1-4-17-18(9-13)30-12-29-17/h1,4,7-10,14-15,19,26H,2-3,5-6,11-12H2,(H,24,27)(H,25,28)/t14-,15-,19-/m0/s1.
What are the key properties of N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide?
N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide has a molecular weight of 428.45 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 54645338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).