(3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

C15H21N3O4S — CID 125176530

IUPAC(3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(CNC(=O)[C@H]2CSC(C)(C)C(=O)N2)o1
InChIInChI=1S/C15H21N3O4S/c1-15(2)14(21)17-10(8-23-15)12(19)16-7-9-5-6-11(22-9)13(20)18(3)4/h5-6,10H,7-8H2,1-4H3,(H,16,19)(H,17,21)/t10-/m1/s1
InChIKeyODFYTRVOHAZQNJ-SNVBAGLBSA-N
MW339.42 g/mol
LogP0.61
Rot. Bonds4

About (3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

(3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide (PubChem CID 125176530) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
PubChem CID125176530
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(CNC(=O)[C@H]2CSC(C)(C)C(=O)N2)o1
InChIInChI=1S/C15H21N3O4S/c1-15(2)14(21)17-10(8-23-15)12(19)16-7-9-5-6-11(22-9)13(20)18(3)4/h5-6,10H,7-8H2,1-4H3,(H,16,19)(H,17,21)/t10-/m1/s1
InChIKeyODFYTRVOHAZQNJ-SNVBAGLBSA-N
XLogP0.61
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide with MolForge

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Related Compounds

6,6-dimethyl-5-oxo-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]thiomorpholine-3-carboxamide
CID 118780109
(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-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiomorpholine-3-carboxamide
CID 131909667
(3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide
CID 137036840
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
(3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125170958
N-[(1-ethylbenzimidazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 118771248
6,6-dimethyl-5-oxo-N-[2-(pyridine-3-carbonylamino)ethyl]thiomorpholine-3-carboxamide
CID 74245475
(3S)-N-[1-(hydroxymethyl)cyclohexyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125446392
6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide
CID 118785839
methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate
CID 1477501

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide (CID 125176530) is (3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide is CN(C)C(=O)c1ccc(CNC(=O)[C@H]2CSC(C)(C)C(=O)N2)o1.
What is the InChIKey of (3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The InChIKey is ODFYTRVOHAZQNJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-15(2)14(21)17-10(8-23-15)12(19)16-7-9-5-6-11(22-9)13(20)18(3)4/h5-6,10H,7-8H2,1-4H3,(H,16,19)(H,17,21)/t10-/m1/s1.
What are the key properties of (3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
(3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 125176530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).