tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one

C47H47Cl2N11O8S2 — CID 159076418

About tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one

tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one (PubChem CID 159076418) has the molecular formula C47H47Cl2N11O8S2 and a molecular weight of 1029.00 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one
• PubChem CID: 159076418
• Molecular Formula: C47H47Cl2N11O8S2
• Molecular Weight: 1029.00 g/mol
• Exact Mass: 1027.24
• IUPAC Name: tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one
• SMILES: CC(=O)Cc1cc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3Cl)s2)cn(C)c1=O.CC(=O)Cc1cc(-c2nnc(Nc3ccc4c(c3Cl)C=NC4)s2)cn(C)c1=O
• InChI: InChI=1S/C28H31ClN6O6S.C19H16ClN5O2S/c1-15(36)11-16-12-17(14-33(8)23(16)37)22-31-32-24(42-22)34(25(38)40-27(2,3)4)20-10-9-19-18(21(20)29)13-30-35(19)26(39)41-28(5,6)7;1-10(26)5-12-6-13(9-25(2)18(12)27)17-23-24-19(28-17)22-15-4-3-11-7-21-8-14(11)16(15)20/h9-10,12-14H,11H2,1-8H3;3-4,6,8-9H,5,7H2,1-2H3,(H,22,24)
• InChIKey: KAHQJPCMIZODAE-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 227.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.00
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one?

The IUPAC name of tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one (CID 159076418) is tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one.

What is the SMILES notation for tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one?

The canonical SMILES for tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one is CC(=O)Cc1cc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3Cl)s2)cn(C)c1=O.CC(=O)Cc1cc(-c2nnc(Nc3ccc4c(c3Cl)C=NC4)s2)cn(C)c1=O.

What is the InChIKey of tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one?

The InChIKey is KAHQJPCMIZODAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O6S.C19H16ClN5O2S/c1-15(36)11-16-12-17(14-33(8)23(16)37)22-31-32-24(42-22)34(25(38)40-27(2,3)4)20-10-9-19-18(21(20)29)13-30-35(19)26(39)41-28(5,6)7;1-10(26)5-12-6-13(9-25(2)18(12)27)17-23-24-19(28-17)22-15-4-3-11-7-21-8-14(11)16(15)20/h9-10,12-14H,11H2,1-8H3;3-4,6,8-9H,5,7H2,1-2H3,(H,22,24).

What are the key properties of tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one?

tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one has a molecular weight of 1029.00 g/mol, XLogP of 9.26, 10 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-3-(2-oxopropyl)pyridin-2-one is sourced from PubChem (CID 159076418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).