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

C20H28N6OS — CID 126915091

IUPAC2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(c3nc(C4CCC4)ns3)CC1)CCCC2
InChIInChI=1S/C20H28N6OS/c27-18-14-16-4-1-2-7-17(16)22-26(18)13-10-24-8-11-25(12-9-24)20-21-19(23-28-20)15-5-3-6-15/h14-15H,1-13H2
InChIKeyOWGQXPPKTMWVQA-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.06
Rot. Bonds5

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

2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126915091) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126915091
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(c3nc(C4CCC4)ns3)CC1)CCCC2
InChIInChI=1S/C20H28N6OS/c27-18-14-16-4-1-2-7-17(16)22-26(18)13-10-24-8-11-25(12-9-24)20-21-19(23-28-20)15-5-3-6-15/h14-15H,1-13H2
InChIKeyOWGQXPPKTMWVQA-UHFFFAOYSA-N
XLogP2.06
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[4-(6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914908
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-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915147
2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914877
2-[2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915131
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-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 139680137
2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925541
2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914452
2-[2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914897
2-[2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914596
2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915022

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126915091) is 2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CCN1CCN(c3nc(C4CCC4)ns3)CC1)CCCC2.
What is the InChIKey of 2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is OWGQXPPKTMWVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c27-18-14-16-4-1-2-7-17(16)22-26(18)13-10-24-8-11-25(12-9-24)20-21-19(23-28-20)15-5-3-6-15/h14-15H,1-13H2.
What are the key properties of 2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 400.55 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126915091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).