tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C29H29F2N7O4S — CID 155729990

About tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155729990) has the molecular formula C29H29F2N7O4S and a molecular weight of 609.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 155729990
• Molecular Formula: C29H29F2N7O4S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.20
• IUPAC Name: tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(c3)sc(=O)n4Cc3ccc(-c4nnc(C(F)F)o4)cn3)cn2)CC1
• InChI: InChI=1S/C29H29F2N7O4S/c1-29(2,3)42-27(39)36-10-8-21(9-11-36)38-15-19(14-33-38)17-5-7-22-23(12-17)43-28(40)37(22)16-20-6-4-18(13-32-20)25-34-35-26(41-25)24(30)31/h4-7,12-15,21,24H,8-11,16H2,1-3H3
• InChIKey: JGRKLUIOJVENLS-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 121.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 155729990) is tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(c3)sc(=O)n4Cc3ccc(-c4nnc(C(F)F)o4)cn3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is JGRKLUIOJVENLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O4S/c1-29(2,3)42-27(39)36-10-8-21(9-11-36)38-15-19(14-33-38)17-5-7-22-23(12-17)43-28(40)37(22)16-20-6-4-18(13-32-20)25-34-35-26(41-25)24(30)31/h4-7,12-15,21,24H,8-11,16H2,1-3H3.

What are the key properties of tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 609.66 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxo-1,3-benzothiazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155729990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).