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

C53H59N13O6S2 — CID 159234845

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

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide (PubChem CID 159234845) has the molecular formula C53H59N13O6S2 and a molecular weight of 1038.27 g/mol. Its IUPAC name is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide
• PubChem CID: 159234845
• Molecular Formula: C53H59N13O6S2
• Molecular Weight: 1038.27 g/mol
• Exact Mass: 1037.42
• IUPAC Name: tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide
• SMILES: CC1CCN(C(=O)Nc2ccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)cc2)C1.CC1CCN(C(=O)Nc2ccc(-c3nnc(Nc4ccc5c(c4)C=NC5)s3)cc2)C1
• InChI: InChI=1S/C31H37N7O5S.C22H22N6OS/c1-19-14-15-36(18-19)26(39)33-22-10-8-20(9-11-22)25-34-35-27(44-25)37(28(40)42-30(2,3)4)23-12-13-24-21(16-23)17-32-38(24)29(41)43-31(5,6)7;1-14-8-9-28(13-14)22(29)25-18-5-2-15(3-6-18)20-26-27-21(30-20)24-19-7-4-16-11-23-12-17(16)10-19/h8-13,16-17,19H,14-15,18H2,1-7H3,(H,33,39);2-7,10,12,14H,8-9,11,13H2,1H3,(H,24,27)(H,25,29)
• InChIKey: KTINWHBQEKAMMB-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 214.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.27
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide (CID 159234845) is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide.

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

The canonical SMILES for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide is CC1CCN(C(=O)Nc2ccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)cc2)C1.CC1CCN(C(=O)Nc2ccc(-c3nnc(Nc4ccc5c(c4)C=NC5)s3)cc2)C1.

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

The InChIKey is KTINWHBQEKAMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5S.C22H22N6OS/c1-19-14-15-36(18-19)26(39)33-22-10-8-20(9-11-22)25-34-35-27(44-25)37(28(40)42-30(2,3)4)23-12-13-24-21(16-23)17-32-38(24)29(41)43-31(5,6)7;1-14-8-9-28(13-14)22(29)25-18-5-2-15(3-6-18)20-26-27-21(30-20)24-19-7-4-16-11-23-12-17(16)10-19/h8-13,16-17,19H,14-15,18H2,1-7H3,(H,33,39);2-7,10,12,14H,8-9,11,13H2,1H3,(H,24,27)(H,25,29).

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

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide has a molecular weight of 1038.27 g/mol, XLogP of 12.04, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 159234845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).