2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one

C19H28N4O4S — CID 126914808

IUPAC2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(CCn2nc3c(cc2=O)CCCC3)CC1
InChIInChI=1S/C19H28N4O4S/c24-18-13-15-3-1-2-4-17(15)20-23(18)11-8-21-6-9-22(10-7-21)19(25)16-5-12-28(26,27)14-16/h13,16H,1-12,14H2
InChIKeyHALMUCIBPSYPSU-UHFFFAOYSA-N
MW408.52 g/mol
LogP-0.30
Rot. Bonds4

About 2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126914808) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126914808
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(CCn2nc3c(cc2=O)CCCC3)CC1
InChIInChI=1S/C19H28N4O4S/c24-18-13-15-3-1-2-4-17(15)20-23(18)11-8-21-6-9-22(10-7-21)19(25)16-5-12-28(26,27)14-16/h13,16H,1-12,14H2
InChIKeyHALMUCIBPSYPSU-UHFFFAOYSA-N
XLogP-0.30
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one with MolForge

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Related Compounds

2-[2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915131
2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914877
[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 121023221
2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914400
2-[2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914761
2-[2-[4-(1-methyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915071
2-[2-[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914413
2-[2-[4-[(3-cyclopropylimidazol-4-yl)methyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914611
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
2-[2-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914913
2-[2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914897
2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914698

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126914808) is 2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=C(C1CCS(=O)(=O)C1)N1CCN(CCn2nc3c(cc2=O)CCCC3)CC1.
What is the InChIKey of 2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is HALMUCIBPSYPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c24-18-13-15-3-1-2-4-17(15)20-23(18)11-8-21-6-9-22(10-7-21)19(25)16-5-12-28(26,27)14-16/h13,16H,1-12,14H2.
What are the key properties of 2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 408.52 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126914808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).