9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

C26H29N3OS — CID 123971936

IUPAC9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCc1nc2ccc(C3=CC(=O)N4C=C(C5CCN(C)CC5)C=CC4=CCC3C)cc2s1
InChIInChI=1S/C26H29N3OS/c1-17-4-7-22-8-5-21(19-10-12-28(3)13-11-19)16-29(22)26(30)15-23(17)20-6-9-24-25(14-20)31-18(2)27-24/h5-9,14-17,19H,4,10-13H2,1-3H3
InChIKeyBVBPZUNJOTYLNM-UHFFFAOYSA-N
MW431.61 g/mol
LogP5.54
Rot. Bonds2

About 9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123971936) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is 9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123971936
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC Name9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCc1nc2ccc(C3=CC(=O)N4C=C(C5CCN(C)CC5)C=CC4=CCC3C)cc2s1
InChIInChI=1S/C26H29N3OS/c1-17-4-7-22-8-5-21(19-10-12-28(3)13-11-19)16-29(22)26(30)15-23(17)20-6-9-24-25(14-20)31-18(2)27-24/h5-9,14-17,19H,4,10-13H2,1-3H3
InChIKeyBVBPZUNJOTYLNM-UHFFFAOYSA-N
XLogP5.54
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one with MolForge

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Related Compounds

9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123526991
3-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123988071
8-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-3-(1-ethylpiperidin-4-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123964660
ethane;2-methyl-6-(1-methylpiperidin-4-yl)-1,3-benzothiazole
CID 155572427
8-(8-chloro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-methyl-2-(1-methylpiperidin-4-yl)-6,7-dihydropyridazino[1,6-a]azocin-10-one
CID 123794412
8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123640628
3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123562864
8-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-[4-(2-methoxyethyl)piperazin-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123883919
3-[4-(diethylamino)piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123446416
3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123426058
8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-9-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123774297
7-[3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzothiazol-6-yl)-4H-pyrido[1,2-a]pyrimidin-4-ol
CID 123624939

Frequently Asked Questions

What is the IUPAC name of 9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123971936) is 9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is Cc1nc2ccc(C3=CC(=O)N4C=C(C5CCN(C)CC5)C=CC4=CCC3C)cc2s1.
What is the InChIKey of 9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is BVBPZUNJOTYLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-17-4-7-22-8-5-21(19-10-12-28(3)13-11-19)16-29(22)26(30)15-23(17)20-6-9-24-25(14-20)31-18(2)27-24/h5-9,14-17,19H,4,10-13H2,1-3H3.
What are the key properties of 9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 431.61 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123971936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).