N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide

C21H17ClFN5O2S — CID 70811874

About N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide

N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 70811874) has the molecular formula C21H17ClFN5O2S and a molecular weight of 457.92 g/mol. Its IUPAC name is N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
• PubChem CID: 70811874
• Molecular Formula: C21H17ClFN5O2S
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.08
• IUPAC Name: N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
• SMILES: NC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5cccc(Cl)c5)c(F)c4s3)o2)CC1
• InChI: InChI=1S/C21H17ClFN5O2S/c22-12-3-1-2-11(8-12)13-4-5-14-20(19(13)23)31-18(25-14)10-17-28-27-16(30-17)9-15(29)26-21(24)6-7-21/h1-5,8H,6-7,9-10,24H2,(H,26,29)
• InChIKey: AQTYIMMUKFMLNB-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 106.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The IUPAC name of N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 70811874) is N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.

What is the SMILES notation for N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The canonical SMILES for N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is NC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5cccc(Cl)c5)c(F)c4s3)o2)CC1.

What is the InChIKey of N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The InChIKey is AQTYIMMUKFMLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2S/c22-12-3-1-2-11(8-12)13-4-5-14-20(19(13)23)31-18(25-14)10-17-28-27-16(30-17)9-15(29)26-21(24)6-7-21/h1-5,8H,6-7,9-10,24H2,(H,26,29).

What are the key properties of N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?

N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 457.92 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-aminocyclopropyl)-2-[5-[[6-(3-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 70811874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).