tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C24H24Cl3N5O3S2 — CID 134343072

About tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 134343072) has the molecular formula C24H24Cl3N5O3S2 and a molecular weight of 600.98 g/mol. Its IUPAC name is tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 134343072
• Molecular Formula: C24H24Cl3N5O3S2
• Molecular Weight: 600.98 g/mol
• Exact Mass: 599.04
• IUPAC Name: tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CCC1CN2c1sc(NC(=O)c2cnc(Cl)c(Cl)c2)nc1-c1cc(Cl)cs1
• InChI: InChI=1S/C24H24Cl3N5O3S2/c1-24(2,3)35-23(34)32-10-14-4-5-15(32)9-31(14)21-18(17-7-13(25)11-36-17)29-22(37-21)30-20(33)12-6-16(26)19(27)28-8-12/h6-8,11,14-15H,4-5,9-10H2,1-3H3,(H,29,30,33)
• InChIKey: DVBNMFIBTJFSJF-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.98
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 134343072) is tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1CN2c1sc(NC(=O)c2cnc(Cl)c(Cl)c2)nc1-c1cc(Cl)cs1.

What is the InChIKey of tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is DVBNMFIBTJFSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl3N5O3S2/c1-24(2,3)35-23(34)32-10-14-4-5-15(32)9-31(14)21-18(17-7-13(25)11-36-17)29-22(37-21)30-20(33)12-6-16(26)19(27)28-8-12/h6-8,11,14-15H,4-5,9-10H2,1-3H3,(H,29,30,33).

What are the key properties of tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 600.98 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 134343072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).