tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide

C51H47Cl2N15O6S2 — CID 161078456

About tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide

tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 161078456) has the molecular formula C51H47Cl2N15O6S2 and a molecular weight of 1101.08 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 161078456
• Molecular Formula: C51H47Cl2N15O6S2
• Molecular Weight: 1101.08 g/mol
• Exact Mass: 1099.27
• IUPAC Name: tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide
• SMILES: Cn1cc(C(=O)Nc2cccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4Cl)s3)c2)cn1.Cn1cc(C(=O)Nc2cccc(-c3nnc(Nc4ccc5c(c4Cl)C=NC5)s3)c2)cn1
• InChI: InChI=1S/C30H31ClN8O5S.C21H16ClN7OS/c1-29(2,3)43-27(41)38(22-12-11-21-20(23(22)31)15-33-39(21)28(42)44-30(4,5)6)26-36-35-25(45-26)17-9-8-10-19(13-17)34-24(40)18-14-32-37(7)16-18;1-29-11-14(9-24-29)19(30)25-15-4-2-3-12(7-15)20-27-28-21(31-20)26-17-6-5-13-8-23-10-16(13)18(17)22/h8-16H,1-7H3,(H,34,40);2-7,9-11H,8H2,1H3,(H,25,30)(H,26,28)
• InChIKey: UFPCNZYJJUYQBF-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 243.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.08
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide (CID 161078456) is tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2cccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4Cl)s3)c2)cn1.Cn1cc(C(=O)Nc2cccc(-c3nnc(Nc4ccc5c(c4Cl)C=NC5)s3)c2)cn1.

What is the InChIKey of tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide?

The InChIKey is UFPCNZYJJUYQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN8O5S.C21H16ClN7OS/c1-29(2,3)43-27(41)38(22-12-11-21-20(23(22)31)15-33-39(21)28(42)44-30(4,5)6)26-36-35-25(45-26)17-9-8-10-19(13-17)34-24(40)18-14-32-37(7)16-18;1-29-11-14(9-24-29)19(30)25-15-4-2-3-12(7-15)20-27-28-21(31-20)26-17-6-5-13-8-23-10-16(13)18(17)22/h8-16H,1-7H3,(H,34,40);2-7,9-11H,8H2,1H3,(H,25,30)(H,26,28).

What are the key properties of tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide?

tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 1101.08 g/mol, XLogP of 11.57, 10 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 161078456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).