tert-butyl 5-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate

C25H27ClN6O6S — CID 145146570

About tert-butyl 5-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate

tert-butyl 5-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate (PubChem CID 145146570) has the molecular formula C25H27ClN6O6S and a molecular weight of 575.05 g/mol. Its IUPAC name is tert-butyl 5-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate
• PubChem CID: 145146570
• Molecular Formula: C25H27ClN6O6S
• Molecular Weight: 575.05 g/mol
• Exact Mass: 574.14
• IUPAC Name: tert-butyl 5-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate
• SMILES: CCCCOC(O)N(c1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl
• InChI: InChI=1S/C25H27ClN6O6S/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/h7-11,13-14,23,33H,5-6,12H2,1-4H3
• InChIKey: AJYCRBAKCFGIKF-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 145.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.05
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate (CID 145146570) is tert-butyl 5-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate is 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-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate?

The InChIKey is AJYCRBAKCFGIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O6S/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/h7-11,13-14,23,33H,5-6,12H2,1-4H3.

What are the key properties of tert-butyl 5-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate?

tert-butyl 5-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate has a molecular weight of 575.05 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[butoxy(hydroxy)methyl]-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate is sourced from PubChem (CID 145146570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).