N-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide

C19H22N4O3 — CID 110130047

IUPACN-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide
SMILESCC(=O)N[C@@H]1CCO[C@H](c2ccc(NC(=O)c3cnc(C)cn3)cc2)C1
InChIInChI=1S/C19H22N4O3/c1-12-10-21-17(11-20-12)19(25)23-15-5-3-14(4-6-15)18-9-16(7-8-26-18)22-13(2)24/h3-6,10-11,16,18H,7-9H2,1-2H3,(H,22,24)(H,23,25)/t16-,18+/m1/s1
InChIKeyQXJINBWGQYDNRY-AEFFLSMTSA-N
MW354.41 g/mol
LogP2.39
Rot. Bonds4

About N-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide

N-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide (PubChem CID 110130047) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide
PubChem CID110130047
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide
SMILESCC(=O)N[C@@H]1CCO[C@H](c2ccc(NC(=O)c3cnc(C)cn3)cc2)C1
InChIInChI=1S/C19H22N4O3/c1-12-10-21-17(11-20-12)19(25)23-15-5-3-14(4-6-15)18-9-16(7-8-26-18)22-13(2)24/h3-6,10-11,16,18H,7-9H2,1-2H3,(H,22,24)(H,23,25)/t16-,18+/m1/s1
InChIKeyQXJINBWGQYDNRY-AEFFLSMTSA-N
XLogP2.39
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide (CID 110130047) is N-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide is CC(=O)N[C@@H]1CCO[C@H](c2ccc(NC(=O)c3cnc(C)cn3)cc2)C1.
What is the InChIKey of N-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is QXJINBWGQYDNRY-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12-10-21-17(11-20-12)19(25)23-15-5-3-14(4-6-15)18-9-16(7-8-26-18)22-13(2)24/h3-6,10-11,16,18H,7-9H2,1-2H3,(H,22,24)(H,23,25)/t16-,18+/m1/s1.
What are the key properties of N-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide?
N-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,4R)-4-acetamidooxan-2-yl]phenyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 110130047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).