3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one

C19H18N2O4S — CID 119415498

IUPAC3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCCNCC3)ccc21
InChIInChI=1S/C19H18N2O4S/c22-18-14-4-1-2-5-16(14)26(24,25)17-12-13(6-7-15(17)18)19(23)21-10-3-8-20-9-11-21/h1-2,4-7,12,20H,3,8-11H2
InChIKeyCIRLTTHKHAOIRF-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.50
Rot. Bonds1

About 3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one

3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one (PubChem CID 119415498) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one
PubChem CID119415498
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCCNCC3)ccc21
InChIInChI=1S/C19H18N2O4S/c22-18-14-4-1-2-5-16(14)26(24,25)17-12-13(6-7-15(17)18)19(23)21-10-3-8-20-9-11-21/h1-2,4-7,12,20H,3,8-11H2
InChIKeyCIRLTTHKHAOIRF-UHFFFAOYSA-N
XLogP1.50
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one with MolForge

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Related Compounds

3-(4-methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
10,10-dioxo-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]thioxanthen-9-one
CID 24747337
3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 51149503
1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid
CID 119166682
3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride
CID 119561026
3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one
CID 7689733
3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2307108
2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride
CID 119414754
N-methyl-9,10,10-trioxo-N-piperidin-4-ylthioxanthene-3-carboxamide;hydrochloride
CID 119442179
1,4-diazepan-1-yl(isoquinolin-6-yl)methanone
CID 110485142
2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anthracene-9,10-dione
CID 169240438
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one (CID 119415498) is 3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one is O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCCNCC3)ccc21.
What is the InChIKey of 3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one?
The InChIKey is CIRLTTHKHAOIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c22-18-14-4-1-2-5-16(14)26(24,25)17-12-13(6-7-15(17)18)19(23)21-10-3-8-20-9-11-21/h1-2,4-7,12,20H,3,8-11H2.
What are the key properties of 3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one?
3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one has a molecular weight of 370.43 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 119415498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).