2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C20H24N2O3S — CID 4184380

IUPAC2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSCc1cc2cccc3c2n(c1=O)CCC3)NCC1CCCO1
InChIInChI=1S/C20H24N2O3S/c23-18(21-11-17-7-3-9-25-17)13-26-12-16-10-15-5-1-4-14-6-2-8-22(19(14)15)20(16)24/h1,4-5,10,17H,2-3,6-9,11-13H2,(H,21,23)
InChIKeyUIWXBGFKSNEHAD-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.48
Rot. Bonds6

About 2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4184380) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4184380
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSCc1cc2cccc3c2n(c1=O)CCC3)NCC1CCCO1
InChIInChI=1S/C20H24N2O3S/c23-18(21-11-17-7-3-9-25-17)13-26-12-16-10-15-5-1-4-14-6-2-8-22(19(14)15)20(16)24/h1,4-5,10,17H,2-3,6-9,11-13H2,(H,21,23)
InChIKeyUIWXBGFKSNEHAD-UHFFFAOYSA-N
XLogP2.48
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 133200042
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 2969276
2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 82177610
N-(oxolan-2-ylmethyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 47006892
4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132441
(2R)-2-amino-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoic acid
CID 125361978
2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7334040
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108943685
N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 47191359
N-[[(2S)-oxolan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877477
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8526011
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 46276063

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 4184380) is 2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSCc1cc2cccc3c2n(c1=O)CCC3)NCC1CCCO1.
What is the InChIKey of 2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is UIWXBGFKSNEHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c23-18(21-11-17-7-3-9-25-17)13-26-12-16-10-15-5-1-4-14-6-2-8-22(19(14)15)20(16)24/h1,4-5,10,17H,2-3,6-9,11-13H2,(H,21,23).
What are the key properties of 2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 372.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4184380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).