tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate

C24H23Cl2F2N5O4S — CID 170756270

About tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170756270) has the molecular formula C24H23Cl2F2N5O4S and a molecular weight of 586.45 g/mol. Its IUPAC name is tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 170756270
• Molecular Formula: C24H23Cl2F2N5O4S
• Molecular Weight: 586.45 g/mol
• Exact Mass: 585.08
• IUPAC Name: tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)c1cncs1)CC2c1nnc(C(F)(F)c2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C24H23Cl2F2N5O4S/c1-22(2,3)37-21(35)33-10-23(11-33)9-32(19(34)17-7-29-12-38-17)8-14(23)18-30-31-20(36-18)24(27,28)13-4-5-15(25)16(26)6-13/h4-7,12,14H,8-11H2,1-3H3
• InChIKey: UDINPBLCVBAANP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 101.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.45
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170756270) is tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?

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

What is the InChIKey of tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is UDINPBLCVBAANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F2N5O4S/c1-22(2,3)37-21(35)33-10-23(11-33)9-32(19(34)17-7-29-12-38-17)8-14(23)18-30-31-20(36-18)24(27,28)13-4-5-15(25)16(26)6-13/h4-7,12,14H,8-11H2,1-3H3.

What are the key properties of tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 586.45 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170756270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).