3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one

C87H86Cl2N18O8S2 — CID 161212155

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one (PubChem CID 161212155) has the molecular formula C87H86Cl2N18O8S2 and a molecular weight of 1646.80 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one.

Molecular Properties

• Compound Name: 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one
• PubChem CID: 161212155
• Molecular Formula: C87H86Cl2N18O8S2
• Molecular Weight: 1646.80 g/mol
• Exact Mass: 1644.57
• IUPAC Name: 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one
• SMILES: C[C@@H]1CN(C)[C@@H](C)CN1c1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2n1.C[C@@H]1CN[C@@H](C)CN1c1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2n1.Cc1ccc2nc(-c3cc4ccc(N5C[C@H](C)NC[C@H]5C)nc4oc3=O)cn2c1.Cc1ccn2cc(-c3cc4ccc(N5C[C@H](C)NC[C@H]5C)nc4oc3=O)nc2c1
• InChI: InChI=1S/C22H21ClN4O2S.2C22H23N5O2.C21H19ClN4O2S/c1-12-11-27(13(2)10-26(12)3)18-8-7-14-9-15(22(28)29-20(14)24-18)21-25-19-16(23)5-4-6-17(19)30-21;1-13-4-6-19-24-18(12-26(19)10-13)17-8-16-5-7-20(25-21(16)29-22(17)28)27-11-14(2)23-9-15(27)3;1-13-6-7-26-12-18(24-20(26)8-13)17-9-16-4-5-19(25-21(16)29-22(17)28)27-11-14(2)23-10-15(27)3;1-11-10-26(12(2)9-23-11)17-7-6-13-8-14(21(27)28-19(13)24-17)20-25-18-15(22)4-3-5-16(18)29-20/h4-9,12-13H,10-11H2,1-3H3;4-8,10,12,14-15,23H,9,11H2,1-3H3;4-9,12,14-15,23H,10-11H2,1-3H3;3-8,11-12,23H,9-10H2,1-2H3/t12-,13+;2*14-,15+;11-,12+/m0000/s1
• InChIKey: UWJOBXDCKLOCMA-REQRYHERSA-N
• XLogP: 14.95
• TPSA: 285.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 8
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.80
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one?

The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one (CID 161212155) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one.

What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one?

The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one is C[C@@H]1CN(C)[C@@H](C)CN1c1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2n1.C[C@@H]1CN[C@@H](C)CN1c1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2n1.Cc1ccc2nc(-c3cc4ccc(N5C[C@H](C)NC[C@H]5C)nc4oc3=O)cn2c1.Cc1ccn2cc(-c3cc4ccc(N5C[C@H](C)NC[C@H]5C)nc4oc3=O)nc2c1.

What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one?

The InChIKey is UWJOBXDCKLOCMA-REQRYHERSA-N. The full InChI is InChI=1S/C22H21ClN4O2S.2C22H23N5O2.C21H19ClN4O2S/c1-12-11-27(13(2)10-26(12)3)18-8-7-14-9-15(22(28)29-20(14)24-18)21-25-19-16(23)5-4-6-17(19)30-21;1-13-4-6-19-24-18(12-26(19)10-13)17-8-16-5-7-20(25-21(16)29-22(17)28)27-11-14(2)23-9-15(27)3;1-13-6-7-26-12-18(24-20(26)8-13)17-9-16-4-5-19(25-21(16)29-22(17)28)27-11-14(2)23-10-15(27)3;1-11-10-26(12(2)9-23-11)17-7-6-13-8-14(21(27)28-19(13)24-17)20-25-18-15(22)4-3-5-16(18)29-20/h4-9,12-13H,10-11H2,1-3H3;4-8,10,12,14-15,23H,9,11H2,1-3H3;4-9,12,14-15,23H,10-11H2,1-3H3;3-8,11-12,23H,9-10H2,1-2H3/t12-,13+;2*14-,15+;11-,12+/m0000/s1.

What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one?

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one has a molecular weight of 1646.80 g/mol, XLogP of 14.95, 8 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 161212155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).