(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide

C16H21FN2O3S — CID 36741881

IUPAC(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1
InChIInChI=1S/C16H21FN2O3S/c1-22-8-4-7-18-15(20)13-10-23-14(16(21)19-13)9-11-5-2-3-6-12(11)17/h2-3,5-6,13-14H,4,7-10H2,1H3,(H,18,20)(H,19,21)/t13-,14+/m0/s1
InChIKeyZOXUKBCJSGVMSP-UONOGXRCSA-N
MW340.42 g/mol
LogP1.12
Rot. Bonds7

About (3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide

(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide (PubChem CID 36741881) has the molecular formula C16H21FN2O3S and a molecular weight of 340.42 g/mol. Its IUPAC name is (3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide
PubChem CID36741881
Molecular FormulaC16H21FN2O3S
Molecular Weight340.42 g/mol
Exact Mass340.13
IUPAC Name(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1
InChIInChI=1S/C16H21FN2O3S/c1-22-8-4-7-18-15(20)13-10-23-14(16(21)19-13)9-11-5-2-3-6-12(11)17/h2-3,5-6,13-14H,4,7-10H2,1H3,(H,18,20)(H,19,21)/t13-,14+/m0/s1
InChIKeyZOXUKBCJSGVMSP-UONOGXRCSA-N
XLogP1.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,6R)-6-[(2-fluorophenyl)methyl]-N-methoxy-5-oxothiomorpholine-3-carboxamide
CID 94014377
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(2-thiophen-2-ylethyl)thiomorpholine-3-carboxamide
CID 39975151
6-[(2-fluorophenyl)methyl]-5-oxo-N-(2-piperazin-1-ylethyl)thiomorpholine-3-carboxamide
CID 119444906
6-[(2-fluorophenyl)methyl]-N-(1-hydroxypropan-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 78856877
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
6-[(2-fluorophenyl)methyl]-5-oxo-N-(pyrrolidin-2-ylmethyl)thiomorpholine-3-carboxamide;hydrochloride
CID 119509884
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-5-oxothiomorpholine-3-carboxamide
CID 32608934
N-(3-ethoxypropyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24672365
(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,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 100850418
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide
CID 51725639

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide (CID 36741881) is (3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide is COCCCNC(=O)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1.
What is the InChIKey of (3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide?
The InChIKey is ZOXUKBCJSGVMSP-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21FN2O3S/c1-22-8-4-7-18-15(20)13-10-23-14(16(21)19-13)9-11-5-2-3-6-12(11)17/h2-3,5-6,13-14H,4,7-10H2,1H3,(H,18,20)(H,19,21)/t13-,14+/m0/s1.
What are the key properties of (3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide?
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide has a molecular weight of 340.42 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 36741881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).