(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide

C16H19N5O4 — CID 137281032

IUPAC(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
SMILESCc1ccccc1[C@@H]1[C@@H](C(=O)NCc2n[nH]c(=O)[nH]2)OCC(=O)N1C
InChIInChI=1S/C16H19N5O4/c1-9-5-3-4-6-10(9)13-14(25-8-12(22)21(13)2)15(23)17-7-11-18-16(24)20-19-11/h3-6,13-14H,7-8H2,1-2H3,(H,17,23)(H2,18,19,20,24)/t13-,14+/m1/s1
InChIKeyFMLODOKXFZFVJW-KGLIPLIRSA-N
MW345.36 g/mol
LogP-0.38
Rot. Bonds4

About (2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide

(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide (PubChem CID 137281032) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is (2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
PubChem CID137281032
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
SMILESCc1ccccc1[C@@H]1[C@@H](C(=O)NCc2n[nH]c(=O)[nH]2)OCC(=O)N1C
InChIInChI=1S/C16H19N5O4/c1-9-5-3-4-6-10(9)13-14(25-8-12(22)21(13)2)15(23)17-7-11-18-16(24)20-19-11/h3-6,13-14H,7-8H2,1-2H3,(H,17,23)(H2,18,19,20,24)/t13-,14+/m1/s1
InChIKeyFMLODOKXFZFVJW-KGLIPLIRSA-N
XLogP-0.38
TPSA120.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide?
The IUPAC name of (2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide (CID 137281032) is (2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide is Cc1ccccc1[C@@H]1[C@@H](C(=O)NCc2n[nH]c(=O)[nH]2)OCC(=O)N1C.
What is the InChIKey of (2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide?
The InChIKey is FMLODOKXFZFVJW-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-9-5-3-4-6-10(9)13-14(25-8-12(22)21(13)2)15(23)17-7-11-18-16(24)20-19-11/h3-6,13-14H,7-8H2,1-2H3,(H,17,23)(H2,18,19,20,24)/t13-,14+/m1/s1.
What are the key properties of (2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide?
(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide has a molecular weight of 345.36 g/mol, XLogP of -0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 137281032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).