2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride

C13H22ClN3O2S — CID 23725004

IUPAC2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride
SMILESCN(C)CCC1CN(C)C(=S)c2cccnc2O1.Cl.O
InChIInChI=1S/C13H19N3OS.ClH.H2O/c1-15(2)8-6-10-9-16(3)13(18)11-5-4-7-14-12(11)17-10;;/h4-5,7,10H,6,8-9H2,1-3H3;1H;1H2
InChIKeyYVJKBELCLVQXCN-UHFFFAOYSA-N
MW319.86 g/mol
LogP1.00
Rot. Bonds3

About 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride

2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride (PubChem CID 23725004) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride
PubChem CID23725004
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride
SMILESCN(C)CCC1CN(C)C(=S)c2cccnc2O1.Cl.O
InChIInChI=1S/C13H19N3OS.ClH.H2O/c1-15(2)8-6-10-9-16(3)13(18)11-5-4-7-14-12(11)17-10;;/h4-5,7,10H,6,8-9H2,1-3H3;1H;1H2
InChIKeyYVJKBELCLVQXCN-UHFFFAOYSA-N
XLogP1.00
TPSA60.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride (CID 23725004) is 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride is CN(C)CCC1CN(C)C(=S)c2cccnc2O1.Cl.O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride?
The InChIKey is YVJKBELCLVQXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS.ClH.H2O/c1-15(2)8-6-10-9-16(3)13(18)11-5-4-7-14-12(11)17-10;;/h4-5,7,10H,6,8-9H2,1-3H3;1H;1H2.
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride?
2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride has a molecular weight of 319.86 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;hydrate;hydrochloride is sourced from PubChem (CID 23725004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).