tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate

C27H31FN6O2S — CID 90446824

About tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate

tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate (PubChem CID 90446824) has the molecular formula C27H31FN6O2S and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate
• PubChem CID: 90446824
• Molecular Formula: C27H31FN6O2S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.22
• IUPAC Name: tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate
• SMILES: CCc1nc2ccc(N3CC(NC(=O)OC(C)(C)C)C3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C27H31FN6O2S/c1-6-21-24(32(5)25-31-22(16-37-25)17-7-9-18(28)10-8-17)34-15-20(11-12-23(34)30-21)33-13-19(14-33)29-26(35)36-27(2,3)4/h7-12,15-16,19H,6,13-14H2,1-5H3,(H,29,35)
• InChIKey: UJZFJAPXOANWJF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate (CID 90446824) is tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate is CCc1nc2ccc(N3CC(NC(=O)OC(C)(C)C)C3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate?

The InChIKey is UJZFJAPXOANWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2S/c1-6-21-24(32(5)25-31-22(16-37-25)17-7-9-18(28)10-8-17)34-15-20(11-12-23(34)30-21)33-13-19(14-33)29-26(35)36-27(2,3)4/h7-12,15-16,19H,6,13-14H2,1-5H3,(H,29,35).

What are the key properties of tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate?

tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate has a molecular weight of 522.65 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]azetidin-3-yl]carbamate is sourced from PubChem (CID 90446824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).