tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide

C50H41Cl2N13O6S2 — CID 162102668

About tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide

tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide (PubChem CID 162102668) has the molecular formula C50H41Cl2N13O6S2 and a molecular weight of 1055.00 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
• PubChem CID: 162102668
• Molecular Formula: C50H41Cl2N13O6S2
• Molecular Weight: 1055.00 g/mol
• Exact Mass: 1053.21
• IUPAC Name: tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cc(-c3nsc(Cc4ccc5c(cnn5C(=O)OC(C)(C)C)c4Cl)n3)ccn2)cc1.COc1ccc(C(=O)Nc2cc(-c3nsc(Nc4ccc5[nH]ncc5c4Cl)n3)ccn2)cc1
• InChI: InChI=1S/C28H25ClN6O4S.C22H16ClN7O2S/c1-28(2,3)39-27(37)35-21-10-7-17(24(29)20(21)15-31-35)14-23-33-25(34-40-23)18-11-12-30-22(13-18)32-26(36)16-5-8-19(38-4)9-6-16;1-32-14-4-2-12(3-5-14)21(31)27-18-10-13(8-9-24-18)20-28-22(33-30-20)26-17-7-6-16-15(19(17)23)11-25-29-16/h5-13,15H,14H2,1-4H3,(H,30,32,36);2-11H,1H3,(H,25,29)(H,24,27,31)(H,26,28,30)
• InChIKey: ZFCBVEVGLJTQBD-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 238.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.00
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?

The IUPAC name of tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide (CID 162102668) is tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide.

What is the SMILES notation for tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?

The canonical SMILES for tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc(-c3nsc(Cc4ccc5c(cnn5C(=O)OC(C)(C)C)c4Cl)n3)ccn2)cc1.COc1ccc(C(=O)Nc2cc(-c3nsc(Nc4ccc5[nH]ncc5c4Cl)n3)ccn2)cc1.

What is the InChIKey of tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?

The InChIKey is ZFCBVEVGLJTQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O4S.C22H16ClN7O2S/c1-28(2,3)39-27(37)35-21-10-7-17(24(29)20(21)15-31-35)14-23-33-25(34-40-23)18-11-12-30-22(13-18)32-26(36)16-5-8-19(38-4)9-6-16;1-32-14-4-2-12(3-5-14)21(31)27-18-10-13(8-9-24-18)20-28-22(33-30-20)26-17-7-6-16-15(19(17)23)11-25-29-16/h5-13,15H,14H2,1-4H3,(H,30,32,36);2-11H,1H3,(H,25,29)(H,24,27,31)(H,26,28,30).

What are the key properties of tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?

tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide has a molecular weight of 1055.00 g/mol, XLogP of 11.37, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-5-[[3-[2-[(4-methoxybenzoyl)amino]-4-pyridinyl]-1,2,4-thiadiazol-5-yl]methyl]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide is sourced from PubChem (CID 162102668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).