tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C24H31N5O3S — CID 142395746

About tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142395746) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 142395746
• Molecular Formula: C24H31N5O3S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.21
• IUPAC Name: tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CN(C)Cc1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc2c1
• InChI: InChI=1S/C24H31N5O3S/c1-24(2,3)32-23(30)29-16-6-7-17(29)14-28(13-16)22-26-19-11-15(12-27(4)5)10-18(20(19)31-22)21-25-8-9-33-21/h8-11,16-17H,6-7,12-14H2,1-5H3
• InChIKey: UEXGEKQUYBYGJM-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 74.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 142395746) is tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN(C)Cc1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc2c1.

What is the InChIKey of tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is UEXGEKQUYBYGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-24(2,3)32-23(30)29-16-6-7-17(29)14-28(13-16)22-26-19-11-15(12-27(4)5)10-18(20(19)31-22)21-25-8-9-33-21/h8-11,16-17H,6-7,12-14H2,1-5H3.

What are the key properties of tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 469.61 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[(dimethylamino)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142395746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).