N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide

C36H40FN5OS — CID 171474319

About N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide

N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide (PubChem CID 171474319) has the molecular formula C36H40FN5OS and a molecular weight of 609.82 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide
• PubChem CID: 171474319
• Molecular Formula: C36H40FN5OS
• Molecular Weight: 609.82 g/mol
• Exact Mass: 609.29
• IUPAC Name: N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide
• SMILES: Cc1nc2ccc(-c3ccnc(N(CC45CCC(c6cc(C7CC7)nn6C)(CC4)CC5)C(=O)CC45CC(F)(C4)C5)c3)cc2s1
• InChI: InChI=1S/C36H40FN5OS/c1-23-39-27-6-5-25(15-29(27)44-23)26-7-14-38-31(16-26)42(32(43)18-34-19-36(37,20-34)21-34)22-33-8-11-35(12-9-33,13-10-33)30-17-28(24-3-4-24)40-41(30)2/h5-7,14-17,24H,3-4,8-13,18-22H2,1-2H3
• InChIKey: PZPOBCKJZMVSJS-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.82
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide?

The IUPAC name of N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide (CID 171474319) is N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide.

What is the SMILES notation for N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide?

The canonical SMILES for N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide is Cc1nc2ccc(-c3ccnc(N(CC45CCC(c6cc(C7CC7)nn6C)(CC4)CC5)C(=O)CC45CC(F)(C4)C5)c3)cc2s1.

What is the InChIKey of N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide?

The InChIKey is PZPOBCKJZMVSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5OS/c1-23-39-27-6-5-25(15-29(27)44-23)26-7-14-38-31(16-26)42(32(43)18-34-19-36(37,20-34)21-34)22-33-8-11-35(12-9-33,13-10-33)30-17-28(24-3-4-24)40-41(30)2/h5-7,14-17,24H,3-4,8-13,18-22H2,1-2H3.

What are the key properties of N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide?

N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide has a molecular weight of 609.82 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 171474319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).