6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C14H21N3O4S — CID 23554705

IUPAC6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCS(=O)(=O)CC2)CCc2ncoc21
InChIInChI=1S/C14H21N3O4S/c1-15-12-13-11(16-9-21-13)2-5-17(14(12)18)8-10-3-6-22(19,20)7-4-10/h9-10,12,15H,2-8H2,1H3
InChIKeyNDPGPCUNYPSOTM-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.14
Rot. Bonds3

About 6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554705) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554705
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCS(=O)(=O)CC2)CCc2ncoc21
InChIInChI=1S/C14H21N3O4S/c1-15-12-13-11(16-9-21-13)2-5-17(14(12)18)8-10-3-6-22(19,20)7-4-10/h9-10,12,15H,2-8H2,1H3
InChIKeyNDPGPCUNYPSOTM-UHFFFAOYSA-N
XLogP0.14
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554705) is 6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2CCS(=O)(=O)CC2)CCc2ncoc21.
What is the InChIKey of 6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is NDPGPCUNYPSOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-15-12-13-11(16-9-21-13)2-5-17(14(12)18)8-10-3-6-22(19,20)7-4-10/h9-10,12,15H,2-8H2,1H3.
What are the key properties of 6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 327.41 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).