(3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

C16H17FN4O3S — CID 125170958

IUPAC(3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
SMILESCC1(C)SC[C@H](C(=O)NCc2nc(-c3ccccc3F)no2)NC1=O
InChIInChI=1S/C16H17FN4O3S/c1-16(2)15(23)19-11(8-25-16)14(22)18-7-12-20-13(21-24-12)9-5-3-4-6-10(9)17/h3-6,11H,7-8H2,1-2H3,(H,18,22)(H,19,23)/t11-/m1/s1
InChIKeyZSUMWZTUJSIKOO-LLVKDONJSA-N
MW364.40 g/mol
LogP1.50
Rot. Bonds4

About (3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

(3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide (PubChem CID 125170958) has the molecular formula C16H17FN4O3S and a molecular weight of 364.40 g/mol. Its IUPAC name is (3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
PubChem CID125170958
Molecular FormulaC16H17FN4O3S
Molecular Weight364.40 g/mol
Exact Mass364.10
IUPAC Name(3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
SMILESCC1(C)SC[C@H](C(=O)NCc2nc(-c3ccccc3F)no2)NC1=O
InChIInChI=1S/C16H17FN4O3S/c1-16(2)15(23)19-11(8-25-16)14(22)18-7-12-20-13(21-24-12)9-5-3-4-6-10(9)17/h3-6,11H,7-8H2,1-2H3,(H,18,22)(H,19,23)/t11-/m1/s1
InChIKeyZSUMWZTUJSIKOO-LLVKDONJSA-N
XLogP1.50
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide with MolForge

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Related Compounds

6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide
CID 118785839
(3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 95193249
3-cyclopentyl-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 46263221
(3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide
CID 137036840
6,6-dimethyl-5-oxo-N-[2-(pyridine-3-carbonylamino)ethyl]thiomorpholine-3-carboxamide
CID 74245475
N-[(1-ethylbenzimidazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 118771248
(3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125162951
6,6-dimethyl-5-oxo-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]thiomorpholine-3-carboxamide
CID 118780109
2-bromo-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 110322615
N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 62716626
N-[2-(4-fluorophenyl)sulfonylethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 74245198
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 118766364

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide (CID 125170958) is (3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide is CC1(C)SC[C@H](C(=O)NCc2nc(-c3ccccc3F)no2)NC1=O.
What is the InChIKey of (3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The InChIKey is ZSUMWZTUJSIKOO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17FN4O3S/c1-16(2)15(23)19-11(8-25-16)14(22)18-7-12-20-13(21-24-12)9-5-3-4-6-10(9)17/h3-6,11H,7-8H2,1-2H3,(H,18,22)(H,19,23)/t11-/m1/s1.
What are the key properties of (3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
(3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 125170958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).