4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide

C64H80F4N8O3S — CID 158971015

About 4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide

4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 158971015) has the molecular formula C64H80F4N8O3S and a molecular weight of 1117.46 g/mol. Its IUPAC name is 4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide
• PubChem CID: 158971015
• Molecular Formula: C64H80F4N8O3S
• Molecular Weight: 1117.46 g/mol
• Exact Mass: 1116.60
• IUPAC Name: 4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide
• SMILES: CC(C)(C)c1ccc(F)c(N)c1.CC(C)(C)c1ccc(F)c([N+](=O)[O-])c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(N)cc1.CC(NC(=O)c1cc2c(cn1)ncn2C)c1cnc(Cc2cc(C(C)(C)C)ccc2F)s1
• InChI: InChI=1S/C24H26FN5OS.C10H12FNO2.C10H14FN.C10H13F.C10H15N/c1-14(29-23(31)18-10-20-19(11-26-18)28-13-30(20)5)21-12-27-22(32-21)9-15-8-16(24(2,3)4)6-7-17(15)25;1-10(2,3)7-4-5-8(11)9(6-7)12(13)14;1-10(2,3)7-4-5-8(11)9(12)6-7;2*1-10(2,3)8-4-6-9(11)7-5-8/h6-8,10-14H,9H2,1-5H3,(H,29,31);4-6H,1-3H3;4-6H,12H2,1-3H3;4-7H,1-3H3;4-7H,11H2,1-3H3
• InChIKey: JNUYJQKSHITPSQ-UHFFFAOYSA-N
• XLogP: 16.37
• TPSA: 167.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.46
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide?

The IUPAC name of 4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide (CID 158971015) is 4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide.

What is the SMILES notation for 4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide?

The canonical SMILES for 4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide is CC(C)(C)c1ccc(F)c(N)c1.CC(C)(C)c1ccc(F)c([N+](=O)[O-])c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(N)cc1.CC(NC(=O)c1cc2c(cn1)ncn2C)c1cnc(Cc2cc(C(C)(C)C)ccc2F)s1.

What is the InChIKey of 4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide?

The InChIKey is JNUYJQKSHITPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5OS.C10H12FNO2.C10H14FN.C10H13F.C10H15N/c1-14(29-23(31)18-10-20-19(11-26-18)28-13-30(20)5)21-12-27-22(32-21)9-15-8-16(24(2,3)4)6-7-17(15)25;1-10(2,3)7-4-5-8(11)9(6-7)12(13)14;1-10(2,3)7-4-5-8(11)9(12)6-7;2*1-10(2,3)8-4-6-9(11)7-5-8/h6-8,10-14H,9H2,1-5H3,(H,29,31);4-6H,1-3H3;4-6H,12H2,1-3H3;4-7H,1-3H3;4-7H,11H2,1-3H3.

What are the key properties of 4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide?

4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 1117.46 g/mol, XLogP of 16.37, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 158971015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).