1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one

C24H21Cl2F2N5O3S — CID 170755919

About 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one

1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one (PubChem CID 170755919) has the molecular formula C24H21Cl2F2N5O3S and a molecular weight of 568.43 g/mol. Its IUPAC name is 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one
• PubChem CID: 170755919
• Molecular Formula: C24H21Cl2F2N5O3S
• Molecular Weight: 568.43 g/mol
• Exact Mass: 567.07
• IUPAC Name: 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one
• SMILES: CC(C)=CC(=O)N1CC2(C1)CN(C(=O)c1cncs1)CC2c1nnc(C(F)(F)c2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C24H21Cl2F2N5O3S/c1-13(2)5-19(34)33-10-23(11-33)9-32(21(35)18-7-29-12-37-18)8-15(23)20-30-31-22(36-20)24(27,28)14-3-4-16(25)17(26)6-14/h3-7,12,15H,8-11H2,1-2H3
• InChIKey: QIXXTZNKWBEHJZ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 92.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.43
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one?

The IUPAC name of 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one (CID 170755919) is 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one.

What is the SMILES notation for 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one?

The canonical SMILES for 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CC2(C1)CN(C(=O)c1cncs1)CC2c1nnc(C(F)(F)c2ccc(Cl)c(Cl)c2)o1.

What is the InChIKey of 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one?

The InChIKey is QIXXTZNKWBEHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F2N5O3S/c1-13(2)5-19(34)33-10-23(11-33)9-32(21(35)18-7-29-12-37-18)8-15(23)20-30-31-22(36-20)24(27,28)14-3-4-16(25)17(26)6-14/h3-7,12,15H,8-11H2,1-2H3.

What are the key properties of 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one?

1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one has a molecular weight of 568.43 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 170755919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).