tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride

C60H63ClN14O12S2 — CID 160614097

IUPACtert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride
SMILESCC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(N)c2)s1.Cc1cc(C(=O)Cl)no1.Cc1cc(C(=O)Nc2cccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)c2)no1
InChIInChI=1S/C30H31N7O6S.C25H28N6O4S.C5H4ClNO2/c1-17-13-22(35-43-17)24(38)32-20-10-8-9-18(14-20)25-33-34-26(44-25)36(27(39)41-29(2,3)4)21-11-12-23-19(15-21)16-31-37(23)28(40)42-30(5,6)7;1-24(2,3)34-22(32)30(21-29-28-20(36-21)15-8-7-9-17(26)12-15)18-10-11-19-16(13-18)14-27-31(19)23(33)35-25(4,5)6;1-3-2-4(5(6)8)7-9-3/h8-16H,1-7H3,(H,32,38);7-14H,26H2,1-6H3;2H,1H3
InChIKeyRFWALSDVSXJJRS-UHFFFAOYSA-N
MW1271.84 g/mol
LogP14.32
Rot. Bonds9

About tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride

tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride (PubChem CID 160614097) has the molecular formula C60H63ClN14O12S2 and a molecular weight of 1271.84 g/mol. Its IUPAC name is tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride.

Molecular Properties

Compound Nametert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride
PubChem CID160614097
Molecular FormulaC60H63ClN14O12S2
Molecular Weight1271.84 g/mol
Exact Mass1270.39
IUPAC Nametert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride
SMILESCC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(N)c2)s1.Cc1cc(C(=O)Cl)no1.Cc1cc(C(=O)Nc2cccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)c2)no1
InChIInChI=1S/C30H31N7O6S.C25H28N6O4S.C5H4ClNO2/c1-17-13-22(35-43-17)24(38)32-20-10-8-9-18(14-20)25-33-34-26(44-25)36(27(39)41-29(2,3)4)21-11-12-23-19(15-21)16-31-37(23)28(40)42-30(5,6)7;1-24(2,3)34-22(32)30(21-29-28-20(36-21)15-8-7-9-17(26)12-15)18-10-11-19-16(13-18)14-27-31(19)23(33)35-25(4,5)6;1-3-2-4(5(6)8)7-9-3/h8-16H,1-7H3,(H,32,38);7-14H,26H2,1-6H3;2H,1H3
InChIKeyRFWALSDVSXJJRS-UHFFFAOYSA-N
XLogP14.32
TPSA323.13 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.84
LogP ≤ 514.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride with MolForge

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Related Compounds

5-[[5-[3-[(5-Methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid
CID 122507522
Tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 122507534
tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]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]-5-methyl-1,2-oxazole-3-carboxamide
CID 157858567
tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;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;5-methyl-1H-pyrazole-3-carbonyl chloride
CID 160506627

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride?
The IUPAC name of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride (CID 160614097) is tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride.
What is the SMILES notation for tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride?
The canonical SMILES for tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride is CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(N)c2)s1.Cc1cc(C(=O)Cl)no1.Cc1cc(C(=O)Nc2cccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)c2)no1.
What is the InChIKey of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride?
The InChIKey is RFWALSDVSXJJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O6S.C25H28N6O4S.C5H4ClNO2/c1-17-13-22(35-43-17)24(38)32-20-10-8-9-18(14-20)25-33-34-26(44-25)36(27(39)41-29(2,3)4)21-11-12-23-19(15-21)16-31-37(23)28(40)42-30(5,6)7;1-24(2,3)34-22(32)30(21-29-28-20(36-21)15-8-7-9-17(26)12-15)18-10-11-19-16(13-18)14-27-31(19)23(33)35-25(4,5)6;1-3-2-4(5(6)8)7-9-3/h8-16H,1-7H3,(H,32,38);7-14H,26H2,1-6H3;2H,1H3.
What are the key properties of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride?
tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride has a molecular weight of 1271.84 g/mol, XLogP of 14.32, 9 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;5-methyl-1,2-oxazole-3-carbonyl chloride is sourced from PubChem (CID 160614097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).