N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide

C34H38FN5O2S — CID 162265993

About N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide

N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 162265993) has the molecular formula C34H38FN5O2S and a molecular weight of 599.78 g/mol. Its IUPAC name is N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 162265993
• Molecular Formula: C34H38FN5O2S
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.27
• IUPAC Name: N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: Cc1nc2ccc(-c3ccnc(N(CC45CCC(c6noc(C(C)(C)C)n6)(CC4)CC5)C(=O)C45CC(F)(C4)C5)c3)cc2s1
• InChI: InChI=1S/C34H38FN5O2S/c1-21-37-24-6-5-22(15-25(24)43-21)23-7-14-36-26(16-23)40(29(41)33-17-34(35,18-33)19-33)20-31-8-11-32(12-9-31,13-10-31)27-38-28(42-39-27)30(2,3)4/h5-7,14-16H,8-13,17-20H2,1-4H3
• InChIKey: ZZXGPRIEXXIJIS-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 85.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 162265993) is N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide is Cc1nc2ccc(-c3ccnc(N(CC45CCC(c6noc(C(C)(C)C)n6)(CC4)CC5)C(=O)C45CC(F)(C4)C5)c3)cc2s1.

What is the InChIKey of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is ZZXGPRIEXXIJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O2S/c1-21-37-24-6-5-22(15-25(24)43-21)23-7-14-36-26(16-23)40(29(41)33-17-34(35,18-33)19-33)20-31-8-11-32(12-9-31,13-10-31)27-38-28(42-39-27)30(2,3)4/h5-7,14-16H,8-13,17-20H2,1-4H3.

What are the key properties of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide?

N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 599.78 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 162265993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).