N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide

C22H18F3N5O3S2 — CID 70915152

About N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide

N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 70915152) has the molecular formula C22H18F3N5O3S2 and a molecular weight of 521.55 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
• PubChem CID: 70915152
• Molecular Formula: C22H18F3N5O3S2
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.08
• IUPAC Name: N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
• SMILES: N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(C5CC=C(C(O)C(F)(F)F)S5)cc4s3)o2)CC1
• InChI: InChI=1S/C22H18F3N5O3S2/c23-22(24,25)20(32)14-4-3-13(34-14)11-1-2-12-15(7-11)35-19(27-12)9-18-30-29-17(33-18)8-16(31)28-21(10-26)5-6-21/h1-2,4,7,13,20,32H,3,5-6,8-9H2,(H,28,31)
• InChIKey: COIDBSRCNNXAOP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 124.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 70915152) is N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(C5CC=C(C(O)C(F)(F)F)S5)cc4s3)o2)CC1.

What is the InChIKey of N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The InChIKey is COIDBSRCNNXAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3S2/c23-22(24,25)20(32)14-4-3-13(34-14)11-1-2-12-15(7-11)35-19(27-12)9-18-30-29-17(33-18)8-16(31)28-21(10-26)5-6-21/h1-2,4,7,13,20,32H,3,5-6,8-9H2,(H,28,31).

What are the key properties of N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?

N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 521.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 70915152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).