tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C23H28N4O3S2 — CID 142396440

About tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 142396440) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 142396440
• Molecular Formula: C23H28N4O3S2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.16
• IUPAC Name: tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CSc1cc(-c2nccs2)c2oc(N3CC4CCCC(C3)N4C(=O)OC(C)(C)C)nc2c1
• InChI: InChI=1S/C23H28N4O3S2/c1-23(2,3)30-22(28)27-14-6-5-7-15(27)13-26(12-14)21-25-18-11-16(31-4)10-17(19(18)29-21)20-24-8-9-32-20/h8-11,14-15H,5-7,12-13H2,1-4H3
• InChIKey: BXRJVLKHQKCPOE-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 71.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 142396440) is tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is CSc1cc(-c2nccs2)c2oc(N3CC4CCCC(C3)N4C(=O)OC(C)(C)C)nc2c1.

What is the InChIKey of tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is BXRJVLKHQKCPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-23(2,3)30-22(28)27-14-6-5-7-15(27)13-26(12-14)21-25-18-11-16(31-4)10-17(19(18)29-21)20-24-8-9-32-20/h8-11,14-15H,5-7,12-13H2,1-4H3.

What are the key properties of tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 472.64 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 142396440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).