tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C22H26N4O3S2 — CID 153381934

About tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 153381934) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 153381934
• Molecular Formula: C22H26N4O3S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.14
• IUPAC Name: tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCCC1CN(c1nc3c(-c4nccs4)ccc(O)c3s1)C2
• InChI: InChI=1S/C22H26N4O3S2/c1-22(2,3)29-21(28)26-13-5-4-6-14(26)12-25(11-13)20-24-17-15(19-23-9-10-30-19)7-8-16(27)18(17)31-20/h7-10,13-14,27H,4-6,11-12H2,1-3H3
• InChIKey: IYDPNMBVBWLVHK-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 153381934) is tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CN(c1nc3c(-c4nccs4)ccc(O)c3s1)C2.

What is the InChIKey of tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is IYDPNMBVBWLVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-22(2,3)29-21(28)26-13-5-4-6-14(26)12-25(11-13)20-24-17-15(19-23-9-10-30-19)7-8-16(27)18(17)31-20/h7-10,13-14,27H,4-6,11-12H2,1-3H3.

What are the key properties of tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 458.61 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 153381934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).