tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one

C93H83Cl3N16O13S4 — CID 157480479

About tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one

tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one (PubChem CID 157480479) has the molecular formula C93H83Cl3N16O13S4 and a molecular weight of 1867.41 g/mol. Its IUPAC name is tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one
• PubChem CID: 157480479
• Molecular Formula: C93H83Cl3N16O13S4
• Molecular Weight: 1867.41 g/mol
• Exact Mass: 1864.43
• IUPAC Name: tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc3oc(=O)c(-c4nc5c(Cl)cccc5s4)cc3cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2cc3oc(=O)c(-c4nc5ccccc5s4)cc3cn2)CC1.O=c1oc2cc(N3CCNCC3)ncc2cc1-c1nc2c(Cl)cccc2s1.O=c1oc2nc(N3CCN(Cc4ccccc4O)CC3)ccc2cc1-c1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C26H21ClN4O3S.C24H23ClN4O4S.C24H24N4O4S.C19H15ClN4O2S/c27-19-5-3-7-21-23(19)29-25(35-21)18-14-16-8-9-22(28-24(16)34-26(18)33)31-12-10-30(11-13-31)15-17-4-1-2-6-20(17)32;1-24(2,3)33-23(31)29-9-7-28(8-10-29)19-12-17-14(13-26-19)11-15(22(30)32-17)21-27-20-16(25)5-4-6-18(20)34-21;1-24(2,3)32-23(30)28-10-8-27(9-11-28)20-13-18-15(14-25-20)12-16(22(29)31-18)21-26-17-6-4-5-7-19(17)33-21;20-13-2-1-3-15-17(13)23-18(27-15)12-8-11-10-22-16(9-14(11)26-19(12)25)24-6-4-21-5-7-24/h1-9,14,32H,10-13,15H2;4-6,11-13H,7-10H2,1-3H3;4-7,12-14H,8-11H2,1-3H3;1-3,8-10,21H,4-7H2
• InChIKey: BWCICIVSHBJOMZ-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 331.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 10
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1867.41
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one?

The IUPAC name of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one (CID 157480479) is tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one.

What is the SMILES notation for tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one?

The canonical SMILES for tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one is CC(C)(C)OC(=O)N1CCN(c2cc3oc(=O)c(-c4nc5c(Cl)cccc5s4)cc3cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2cc3oc(=O)c(-c4nc5ccccc5s4)cc3cn2)CC1.O=c1oc2cc(N3CCNCC3)ncc2cc1-c1nc2c(Cl)cccc2s1.O=c1oc2nc(N3CCN(Cc4ccccc4O)CC3)ccc2cc1-c1nc2c(Cl)cccc2s1.

What is the InChIKey of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one?

The InChIKey is BWCICIVSHBJOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S.C24H23ClN4O4S.C24H24N4O4S.C19H15ClN4O2S/c27-19-5-3-7-21-23(19)29-25(35-21)18-14-16-8-9-22(28-24(16)34-26(18)33)31-12-10-30(11-13-31)15-17-4-1-2-6-20(17)32;1-24(2,3)33-23(31)29-9-7-28(8-10-29)19-12-17-14(13-26-19)11-15(22(30)32-17)21-27-20-16(25)5-4-6-18(20)34-21;1-24(2,3)32-23(30)28-10-8-27(9-11-28)20-13-18-15(14-25-20)12-16(22(29)31-18)21-26-17-6-4-5-7-19(17)33-21;20-13-2-1-3-15-17(13)23-18(27-15)12-8-11-10-22-16(9-14(11)26-19(12)25)24-6-4-21-5-7-24/h1-9,14,32H,10-13,15H2;4-6,11-13H,7-10H2,1-3H3;4-7,12-14H,8-11H2,1-3H3;1-3,8-10,21H,4-7H2.

What are the key properties of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one?

tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one has a molecular weight of 1867.41 g/mol, XLogP of 18.37, 10 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one is sourced from PubChem (CID 157480479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).