(2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide

C16H18ClN5O4 — CID 134696941

IUPAC(2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide
SMILESCn1c(CCNC(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2Cl)n[nH]c1=O
InChIInChI=1S/C16H18ClN5O4/c1-22-11(20-21-16(22)25)6-7-18-15(24)14-13(19-12(23)8-26-14)9-4-2-3-5-10(9)17/h2-5,13-14H,6-8H2,1H3,(H,18,24)(H,19,23)(H,21,25)/t13-,14+/m1/s1
InChIKeyAQLCNIZQGJILEI-KGLIPLIRSA-N
MW379.80 g/mol
LogP-0.32
Rot. Bonds5

About (2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide

(2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide (PubChem CID 134696941) has the molecular formula C16H18ClN5O4 and a molecular weight of 379.80 g/mol. Its IUPAC name is (2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide
PubChem CID134696941
Molecular FormulaC16H18ClN5O4
Molecular Weight379.80 g/mol
Exact Mass379.10
IUPAC Name(2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide
SMILESCn1c(CCNC(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2Cl)n[nH]c1=O
InChIInChI=1S/C16H18ClN5O4/c1-22-11(20-21-16(22)25)6-7-18-15(24)14-13(19-12(23)8-26-14)9-4-2-3-5-10(9)17/h2-5,13-14H,6-8H2,1H3,(H,18,24)(H,19,23)(H,21,25)/t13-,14+/m1/s1
InChIKeyAQLCNIZQGJILEI-KGLIPLIRSA-N
XLogP-0.32
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-3-(2-chlorophenyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-oxomorpholine-2-carboxamide
CID 156584032
(2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide
CID 157011885
(2S,3R)-3-(2-chlorophenyl)-N-[2-(2-methoxy-3-pyridinyl)ethyl]-5-oxomorpholine-2-carboxamide
CID 157013949
(2S,3R)-3-(2-chlorophenyl)-5-oxo-N-(2-phenylmethoxyethyl)morpholine-2-carboxamide
CID 157017806
(2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid
CID 163341553
(2S,3R)-N-[2-(1-methylimidazol-2-yl)ethyl]-5-oxo-3-phenylmorpholine-2-carboxamide
CID 162634624
(2S,3R)-3-(2-chlorophenyl)-5-oxo-N-(2-oxo-2-piperazin-1-ylethyl)morpholine-2-carboxamide;hydrochloride
CID 154913644
(2S,3R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide
CID 156585560
(5R,6S)-5-(2-chlorophenyl)-6-(3-hydroxyazetidine-1-carbonyl)morpholin-3-one
CID 134699286
(5R,6S)-5-(2-chlorophenyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)morpholin-3-one
CID 134711176
(5R,6S)-5-(2-chlorophenyl)-6-[4-(cyclopropylmethyl)piperazine-1-carbonyl]morpholin-3-one
CID 134706756
(2S,3R)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide
CID 134697154

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide?
The IUPAC name of (2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide (CID 134696941) is (2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide is Cn1c(CCNC(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2Cl)n[nH]c1=O.
What is the InChIKey of (2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide?
The InChIKey is AQLCNIZQGJILEI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18ClN5O4/c1-22-11(20-21-16(22)25)6-7-18-15(24)14-13(19-12(23)8-26-14)9-4-2-3-5-10(9)17/h2-5,13-14H,6-8H2,1H3,(H,18,24)(H,19,23)(H,21,25)/t13-,14+/m1/s1.
What are the key properties of (2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide?
(2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide has a molecular weight of 379.80 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-5-oxomorpholine-2-carboxamide is sourced from PubChem (CID 134696941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).