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

C43H45N11O8S4 — CID 162004999

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

tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]methanesulfonamide (PubChem CID 162004999) has the molecular formula C43H45N11O8S4 and a molecular weight of 972.17 g/mol. Its IUPAC name is tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]methanesulfonamide
• PubChem CID: 162004999
• Molecular Formula: C43H45N11O8S4
• Molecular Weight: 972.17 g/mol
• Exact Mass: 971.23
• IUPAC Name: tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]methanesulfonamide
• SMILES: CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(C)(=O)=O)c2)s1.CS(=O)(=O)Nc1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1
• InChI: InChI=1S/C26H30N6O6S2.C17H15N5O2S2/c1-25(2,3)37-23(33)31(19-11-12-20-17(14-19)15-27-32(20)24(34)38-26(4,5)6)22-29-28-21(39-22)16-9-8-10-18(13-16)30-40(7,35)36;1-26(23,24)22-15-4-2-3-11(7-15)16-20-21-17(25-16)19-14-6-5-12-9-18-10-13(12)8-14/h8-15,30H,1-7H3;2-8,10,22H,9H2,1H3,(H,19,21)
• InChIKey: YSSDKMUTICVEJE-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 241.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.17
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]methanesulfonamide (CID 162004999) is tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]methanesulfonamide is CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(C)(=O)=O)c2)s1.CS(=O)(=O)Nc1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1.

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

The InChIKey is YSSDKMUTICVEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6S2.C17H15N5O2S2/c1-25(2,3)37-23(33)31(19-11-12-20-17(14-19)15-27-32(20)24(34)38-26(4,5)6)22-29-28-21(39-22)16-9-8-10-18(13-16)30-40(7,35)36;1-26(23,24)22-15-4-2-3-11(7-15)16-20-21-17(25-16)19-14-6-5-12-9-18-10-13(12)8-14/h8-15,30H,1-7H3;2-8,10,22H,9H2,1H3,(H,19,21).

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

tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]methanesulfonamide has a molecular weight of 972.17 g/mol, XLogP of 9.04, 10 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162004999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).