2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C22H24N4O2S — CID 126862679

IUPAC2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=C(c1nc2ccccc2s1)N1CCC(Cn2nc3c(cc2=O)CCCC3)CC1
InChIInChI=1S/C22H24N4O2S/c27-20-13-16-5-1-2-6-17(16)24-26(20)14-15-9-11-25(12-10-15)22(28)21-23-18-7-3-4-8-19(18)29-21/h3-4,7-8,13,15H,1-2,5-6,9-12,14H2
InChIKeyQKZYAZGTHDSKGQ-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.28
Rot. Bonds3

About 2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126862679) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126862679
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=C(c1nc2ccccc2s1)N1CCC(Cn2nc3c(cc2=O)CCCC3)CC1
InChIInChI=1S/C22H24N4O2S/c27-20-13-16-5-1-2-6-17(16)24-26(20)14-15-9-11-25(12-10-15)22(28)21-23-18-7-3-4-8-19(18)29-21/h3-4,7-8,13,15H,1-2,5-6,9-12,14H2
InChIKeyQKZYAZGTHDSKGQ-UHFFFAOYSA-N
XLogP3.28
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one with MolForge

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Related Compounds

3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944715
2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864694
2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915189
2-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862761
2-[[1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862715
2-[[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862666
2-[[1-(1,3-benzothiazole-2-carbonyl)azetidin-3-yl]methyl]-6-cyclopropylpyridazin-3-one
CID 126927229
3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943364
2-[[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862756
2-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864664
4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 126864766
2-[[1-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862725

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126862679) is 2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=C(c1nc2ccccc2s1)N1CCC(Cn2nc3c(cc2=O)CCCC3)CC1.
What is the InChIKey of 2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is QKZYAZGTHDSKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c27-20-13-16-5-1-2-6-17(16)24-26(20)14-15-9-11-25(12-10-15)22(28)21-23-18-7-3-4-8-19(18)29-21/h3-4,7-8,13,15H,1-2,5-6,9-12,14H2.
What are the key properties of 2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 408.53 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126862679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).