tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C23H26N4O3S — CID 142396542

About tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396542) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142396542
• Molecular Formula: C23H26N4O3S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.17
• IUPAC Name: tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(C4CC4)ccc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C23H26N4O3S/c1-23(2,3)30-22(28)27-14-10-15(27)12-26(11-14)21-25-18-16(13-4-5-13)6-7-17(19(18)29-21)20-24-8-9-31-20/h6-9,13-15H,4-5,10-12H2,1-3H3
• InChIKey: KCWFONBTNLAKII-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 71.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396542) is tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(C4CC4)ccc(-c4nccs4)c3o1)C2.

What is the InChIKey of tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is KCWFONBTNLAKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-23(2,3)30-22(28)27-14-10-15(27)12-26(11-14)21-25-18-16(13-4-5-13)6-7-17(19(18)29-21)20-24-8-9-31-20/h6-9,13-15H,4-5,10-12H2,1-3H3.

What are the key properties of tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142396542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).