10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C14H14N4O3S — CID 59379471

IUPAC10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=C1CN(C(=O)c2nc3sc4c(c3c(=O)[nH]2)CCC4)CCN1
InChIInChI=1S/C14H14N4O3S/c19-9-6-18(5-4-15-9)14(21)11-16-12(20)10-7-2-1-3-8(7)22-13(10)17-11/h1-6H2,(H,15,19)(H,16,17,20)
InChIKeyLJHYCVIULLBTNQ-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.05
Rot. Bonds1

About 10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 59379471) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID59379471
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=C1CN(C(=O)c2nc3sc4c(c3c(=O)[nH]2)CCC4)CCN1
InChIInChI=1S/C14H14N4O3S/c19-9-6-18(5-4-15-9)14(21)11-16-12(20)10-7-2-1-3-8(7)22-13(10)17-11/h1-6H2,(H,15,19)(H,16,17,20)
InChIKeyLJHYCVIULLBTNQ-UHFFFAOYSA-N
XLogP0.05
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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

Launch Full Analysis

Related Compounds

10-(4-hydroxypiperidine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 59379675
(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
CID 158018333
12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine
CID 160999741
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119417069
4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 48930568
2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928956
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 119417068
4-(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-2-one
CID 17403370
tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 59379420
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24667520
2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159468407

Frequently Asked Questions

What is the IUPAC name of 10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 59379471) is 10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=C1CN(C(=O)c2nc3sc4c(c3c(=O)[nH]2)CCC4)CCN1.
What is the InChIKey of 10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is LJHYCVIULLBTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c19-9-6-18(5-4-15-9)14(21)11-16-12(20)10-7-2-1-3-8(7)22-13(10)17-11/h1-6H2,(H,15,19)(H,16,17,20).
What are the key properties of 10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 318.36 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 59379471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).