tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate

C50H52Cl2N12O10S2 — CID 158314876

About tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate

tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate (PubChem CID 158314876) has the molecular formula C50H52Cl2N12O10S2 and a molecular weight of 1116.08 g/mol. Its IUPAC name is tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate
• PubChem CID: 158314876
• Molecular Formula: C50H52Cl2N12O10S2
• Molecular Weight: 1116.08 g/mol
• Exact Mass: 1114.27
• IUPAC Name: tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate
• SMILES: CCCCOC(=O)N(c1nnc(-c2cccc(N)c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl.CCCCOC(=O)N(c1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl
• InChI: InChI=1S/C25H25ClN6O6S.C25H27ClN6O4S/c1-5-6-12-37-23(33)30(22-29-28-21(39-22)15-8-7-9-16(13-15)32(35)36)19-11-10-18-17(20(19)26)14-27-31(18)24(34)38-25(2,3)4;1-5-6-12-35-23(33)31(22-30-29-21(37-22)15-8-7-9-16(27)13-15)19-11-10-18-17(20(19)26)14-28-32(18)24(34)36-25(2,3)4/h7-11,13-14H,5-6,12H2,1-4H3;7-11,13-14H,5-6,12,27H2,1-4H3
• InChIKey: GODHHPWGRPQYAP-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 268.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.08
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate (CID 158314876) is tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate is CCCCOC(=O)N(c1nnc(-c2cccc(N)c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl.CCCCOC(=O)N(c1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl.

What is the InChIKey of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate?

The InChIKey is GODHHPWGRPQYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O6S.C25H27ClN6O4S/c1-5-6-12-37-23(33)30(22-29-28-21(39-22)15-8-7-9-16(13-15)32(35)36)19-11-10-18-17(20(19)26)14-27-31(18)24(34)38-25(2,3)4;1-5-6-12-35-23(33)31(22-30-29-21(37-22)15-8-7-9-16(27)13-15)19-11-10-18-17(20(19)26)14-28-32(18)24(34)36-25(2,3)4/h7-11,13-14H,5-6,12H2,1-4H3;7-11,13-14H,5-6,12,27H2,1-4H3.

What are the key properties of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate?

tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate has a molecular weight of 1116.08 g/mol, XLogP of 13.62, 13 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-butoxycarbonylamino]-4-chloroindazole-1-carboxylate;tert-butyl 5-[butoxycarbonyl-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate is sourced from PubChem (CID 158314876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).