[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone

C23H21Cl2F2N5O3S — CID 170755863

IUPAC[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(C1CCOC1)C2
InChIInChI=1S/C23H21Cl2F2N5O3S/c24-16-2-1-13(5-17(16)25)23(26,27)21-30-29-19(35-21)15-7-31(20(33)18-6-28-12-36-18)9-22(15)10-32(11-22)14-3-4-34-8-14/h1-2,5-6,12,14-15H,3-4,7-11H2
InChIKeyFZUACEZOBKMOST-UHFFFAOYSA-N
MW556.42 g/mol
LogP4.30
Rot. Bonds5

About [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone

[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 170755863) has the molecular formula C23H21Cl2F2N5O3S and a molecular weight of 556.42 g/mol. Its IUPAC name is [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID170755863
Molecular FormulaC23H21Cl2F2N5O3S
Molecular Weight556.42 g/mol
Exact Mass555.07
IUPAC Name[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(C1CCOC1)C2
InChIInChI=1S/C23H21Cl2F2N5O3S/c24-16-2-1-13(5-17(16)25)23(26,27)21-30-29-19(35-21)15-7-31(20(33)18-6-28-12-36-18)9-22(15)10-32(11-22)14-3-4-34-8-14/h1-2,5-6,12,14-15H,3-4,7-11H2
InChIKeyFZUACEZOBKMOST-UHFFFAOYSA-N
XLogP4.30
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone (CID 170755863) is [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone is O=C(c1cncs1)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(C1CCOC1)C2.
What is the InChIKey of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is FZUACEZOBKMOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F2N5O3S/c24-16-2-1-13(5-17(16)25)23(26,27)21-30-29-19(35-21)15-7-31(20(33)18-6-28-12-36-18)9-22(15)10-32(11-22)14-3-4-34-8-14/h1-2,5-6,12,14-15H,3-4,7-11H2.
What are the key properties of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone?
[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 556.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 170755863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).