(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide

C21H18FN3O2S — CID 94636001

IUPAC(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide
SMILESO=C(Nc1ccc2ccccc2n1)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1
InChIInChI=1S/C21H18FN3O2S/c22-15-7-3-1-6-14(15)11-18-21(27)24-17(12-28-18)20(26)25-19-10-9-13-5-2-4-8-16(13)23-19/h1-10,17-18H,11-12H2,(H,24,27)(H,23,25,26)/t17-,18-/m0/s1
InChIKeyZVPYPNNIOVIXBA-ROUUACIJSA-N
MW395.46 g/mol
LogP3.16
Rot. Bonds4

About (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide

(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide (PubChem CID 94636001) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide
PubChem CID94636001
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide
SMILESO=C(Nc1ccc2ccccc2n1)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1
InChIInChI=1S/C21H18FN3O2S/c22-15-7-3-1-6-14(15)11-18-21(27)24-17(12-28-18)20(26)25-19-10-9-13-5-2-4-8-16(13)23-19/h1-10,17-18H,11-12H2,(H,24,27)(H,23,25,26)/t17-,18-/m0/s1
InChIKeyZVPYPNNIOVIXBA-ROUUACIJSA-N
XLogP3.16
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide
CID 52536128
(3S,6R)-6-[(2-fluorophenyl)methyl]-N-methoxy-5-oxothiomorpholine-3-carboxamide
CID 94014377
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-5-oxothiomorpholine-3-carboxamide
CID 32608934
6-[(2-fluorophenyl)methyl]-N-(1-hydroxypropan-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 78856877
(3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 95140057
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide
CID 51725639
N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 120505485
6-[(2-fluorophenyl)methyl]-5-oxo-N-phenylmethoxythiomorpholine-3-carboxamide
CID 42946181
(3S,6S)-N-(9H-fluoren-2-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 39975905
(3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 36653674
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide
CID 36741881
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(2-thiophen-2-ylethyl)thiomorpholine-3-carboxamide
CID 39975151

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide?
The IUPAC name of (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide (CID 94636001) is (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide?
The canonical SMILES for (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide is O=C(Nc1ccc2ccccc2n1)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1.
What is the InChIKey of (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide?
The InChIKey is ZVPYPNNIOVIXBA-ROUUACIJSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c22-15-7-3-1-6-14(15)11-18-21(27)24-17(12-28-18)20(26)25-19-10-9-13-5-2-4-8-16(13)23-19/h1-10,17-18H,11-12H2,(H,24,27)(H,23,25,26)/t17-,18-/m0/s1.
What are the key properties of (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide?
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide is sourced from PubChem (CID 94636001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).