6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one

C14H18N2O4S — CID 43098081

IUPAC6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NC1CCS(=O)(=O)C1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H18N2O4S/c1-9(15-11-4-5-21(18,19)8-11)10-2-3-13-12(6-10)16-14(17)7-20-13/h2-3,6,9,11,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyODUYGGJSTWQXJJ-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.86
Rot. Bonds3

About 6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one

6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 43098081) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID43098081
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NC1CCS(=O)(=O)C1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H18N2O4S/c1-9(15-11-4-5-21(18,19)8-11)10-2-3-13-12(6-10)16-14(17)7-20-13/h2-3,6,9,11,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyODUYGGJSTWQXJJ-UHFFFAOYSA-N
XLogP0.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
6-[1-(oxan-4-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43609607
6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104530994
6-[1-[(2,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 64907786
6-[1-[(3-methoxycyclobutyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104871419
6-[1-[(2-methyloxan-4-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 103910296
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 107165855
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine
CID 63909902
N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43082206
N-ethyl-2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanamide
CID 43574158
(2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide
CID 34328305

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 43098081) is 6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one is CC(NC1CCS(=O)(=O)C1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ODUYGGJSTWQXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9(15-11-4-5-21(18,19)8-11)10-2-3-13-12(6-10)16-14(17)7-20-13/h2-3,6,9,11,15H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 310.38 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43098081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).