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

C51H49N15O6S2 — CID 159094715

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

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 159094715) has the molecular formula C51H49N15O6S2 and a molecular weight of 1032.19 g/mol. Its IUPAC name is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide
• PubChem CID: 159094715
• Molecular Formula: C51H49N15O6S2
• Molecular Weight: 1032.19 g/mol
• Exact Mass: 1031.34
• IUPAC Name: tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)c2)n[nH]1.Cc1cc(C(=O)Nc2cccc(-c3nnc(Nc4ccc5c(c4)C=NC5)s3)c2)n[nH]1
• InChI: InChI=1S/C30H32N8O5S.C21H17N7OS/c1-17-13-22(34-33-17)24(39)32-20-10-8-9-18(14-20)25-35-36-26(44-25)37(27(40)42-29(2,3)4)21-11-12-23-19(15-21)16-31-38(23)28(41)43-30(5,6)7;1-12-7-18(26-25-12)19(29)23-16-4-2-3-13(8-16)20-27-28-21(30-20)24-17-6-5-14-10-22-11-15(14)9-17/h8-16H,1-7H3,(H,32,39)(H,33,34);2-9,11H,10H2,1H3,(H,23,29)(H,24,28)(H,25,26)
• InChIKey: KCNDBVUJXBKZLP-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 265.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.19
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide (CID 159094715) is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide.

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

The canonical SMILES for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)c2)n[nH]1.Cc1cc(C(=O)Nc2cccc(-c3nnc(Nc4ccc5c(c4)C=NC5)s3)c2)n[nH]1.

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

The InChIKey is KCNDBVUJXBKZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O5S.C21H17N7OS/c1-17-13-22(34-33-17)24(39)32-20-10-8-9-18(14-20)25-35-36-26(44-25)37(27(40)42-29(2,3)4)21-11-12-23-19(15-21)16-31-38(23)28(41)43-30(5,6)7;1-12-7-18(26-25-12)19(29)23-16-4-2-3-13(8-16)20-27-28-21(30-20)24-17-6-5-14-10-22-11-15(14)9-17/h8-16H,1-7H3,(H,32,39)(H,33,34);2-9,11H,10H2,1H3,(H,23,29)(H,24,28)(H,25,26).

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

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 1032.19 g/mol, XLogP of 10.86, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 159094715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).