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

C17H20N4O3S — CID 118785839

IUPAC6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1cccc(-c2noc(CNC(=O)C3CSC(C)(C)C(=O)N3)n2)c1
InChIInChI=1S/C17H20N4O3S/c1-10-5-4-6-11(7-10)14-20-13(24-21-14)8-18-15(22)12-9-25-17(2,3)16(23)19-12/h4-7,12H,8-9H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyIFLHAAXZFSRIQT-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.67
Rot. Bonds4

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

6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 118785839) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID118785839
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1cccc(-c2noc(CNC(=O)C3CSC(C)(C)C(=O)N3)n2)c1
InChIInChI=1S/C17H20N4O3S/c1-10-5-4-6-11(7-10)14-20-13(24-21-14)8-18-15(22)12-9-25-17(2,3)16(23)19-12/h4-7,12H,8-9H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyIFLHAAXZFSRIQT-UHFFFAOYSA-N
XLogP1.67
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125170958
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
(4R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 125173720
1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6461873
6,6-dimethyl-5-oxo-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]thiomorpholine-3-carboxamide
CID 118780109
(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95119180
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 71951744
1-(3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6462207
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120836094
(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30153369
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 8836810
N-[(2-methylphenyl)methyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38139803

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of 6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide (CID 118785839) is 6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for 6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for 6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide is Cc1cccc(-c2noc(CNC(=O)C3CSC(C)(C)C(=O)N3)n2)c1.
What is the InChIKey of 6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is IFLHAAXZFSRIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-10-5-4-6-11(7-10)14-20-13(24-21-14)8-18-15(22)12-9-25-17(2,3)16(23)19-12/h4-7,12H,8-9H2,1-3H3,(H,18,22)(H,19,23).
What are the key properties of 6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide?
6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 118785839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).