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

C22H24F2N4O4S2 — CID 150513592

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

tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 150513592) has the molecular formula C22H24F2N4O4S2 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 150513592
• Molecular Formula: C22H24F2N4O4S2
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.12
• IUPAC Name: tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)CO)ccc(-c4cscn4)c3s1)C2
• InChI: InChI=1S/C22H24F2N4O4S2/c1-21(2,3)32-20(30)28-12-6-13(28)8-27(7-12)19-26-17-16(31-22(23,24)10-29)5-4-14(18(17)34-19)15-9-33-11-25-15/h4-5,9,11-13,29H,6-8,10H2,1-3H3
• InChIKey: IAJBNHVSARDBQY-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 150513592) is tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

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

The canonical SMILES for tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)CO)ccc(-c4cscn4)c3s1)C2.

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

The InChIKey is IAJBNHVSARDBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4S2/c1-21(2,3)32-20(30)28-12-6-13(28)8-27(7-12)19-26-17-16(31-22(23,24)10-29)5-4-14(18(17)34-19)15-9-33-11-25-15/h4-5,9,11-13,29H,6-8,10H2,1-3H3.

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

tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 150513592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).