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

C22H26N6O4 — CID 54642405

IUPACN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)c4cnccn4)[C@@H](CO)O3)nn2)cc1
InChIInChI=1S/C22H26N6O4/c1-31-16-4-2-15(3-5-16)20-13-28(27-26-20)11-8-17-6-7-18(21(14-29)32-17)25-22(30)19-12-23-9-10-24-19/h2-5,9-10,12-13,17-18,21,29H,6-8,11,14H2,1H3,(H,25,30)/t17-,18+,21+/m0/s1
InChIKeyMSNUEHBAXXDRLU-WAOWUJCRSA-N
MW438.49 g/mol
LogP1.47
Rot. Bonds8

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

N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide (PubChem CID 54642405) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide
PubChem CID54642405
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)c4cnccn4)[C@@H](CO)O3)nn2)cc1
InChIInChI=1S/C22H26N6O4/c1-31-16-4-2-15(3-5-16)20-13-28(27-26-20)11-8-17-6-7-18(21(14-29)32-17)25-22(30)19-12-23-9-10-24-19/h2-5,9-10,12-13,17-18,21,29H,6-8,11,14H2,1H3,(H,25,30)/t17-,18+,21+/m0/s1
InChIKeyMSNUEHBAXXDRLU-WAOWUJCRSA-N
XLogP1.47
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide (CID 54642405) is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide is COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)c4cnccn4)[C@@H](CO)O3)nn2)cc1.
What is the InChIKey of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide?
The InChIKey is MSNUEHBAXXDRLU-WAOWUJCRSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-31-16-4-2-15(3-5-16)20-13-28(27-26-20)11-8-17-6-7-18(21(14-29)32-17)25-22(30)19-12-23-9-10-24-19/h2-5,9-10,12-13,17-18,21,29H,6-8,11,14H2,1H3,(H,25,30)/t17-,18+,21+/m0/s1.
What are the key properties of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide?
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 54642405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).