[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]-[(2R)-pyrrolidin-2-yl]methanone

C24H22Cl2F2N6O3S — CID 170756311

IUPAC[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]-[(2R)-pyrrolidin-2-yl]methanone
SMILESO=C(c1cncs1)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(C(=O)[C@H]1CCCN1)C2
InChIInChI=1S/C24H22Cl2F2N6O3S/c25-15-4-3-13(6-16(15)26)24(27,28)22-32-31-19(37-22)14-8-33(21(36)18-7-29-12-38-18)9-23(14)10-34(11-23)20(35)17-2-1-5-30-17/h3-4,6-7,12,14,17,30H,1-2,5,8-11H2/t14?,17-/m1/s1
InChIKeyWZQWHVSGJZLZLI-FBMWCMRBSA-N
MW583.45 g/mol
LogP3.79
Rot. Bonds5

About [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]-[(2R)-pyrrolidin-2-yl]methanone

[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]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 170756311) has the molecular formula C24H22Cl2F2N6O3S and a molecular weight of 583.45 g/mol. Its IUPAC name is [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]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[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]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID170756311
Molecular FormulaC24H22Cl2F2N6O3S
Molecular Weight583.45 g/mol
Exact Mass582.08
IUPAC Name[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]-[(2R)-pyrrolidin-2-yl]methanone
SMILESO=C(c1cncs1)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(C(=O)[C@H]1CCCN1)C2
InChIInChI=1S/C24H22Cl2F2N6O3S/c25-15-4-3-13(6-16(15)26)24(27,28)22-32-31-19(37-22)14-8-33(21(36)18-7-29-12-38-18)9-23(14)10-34(11-23)20(35)17-2-1-5-30-17/h3-4,6-7,12,14,17,30H,1-2,5,8-11H2/t14?,17-/m1/s1
InChIKeyWZQWHVSGJZLZLI-FBMWCMRBSA-N
XLogP3.79
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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]-[(2R)-pyrrolidin-2-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]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [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]-[(2R)-pyrrolidin-2-yl]methanone (CID 170756311) is [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]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [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]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [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]-[(2R)-pyrrolidin-2-yl]methanone is O=C(c1cncs1)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(C(=O)[C@H]1CCCN1)C2.
What is the InChIKey of [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]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is WZQWHVSGJZLZLI-FBMWCMRBSA-N. The full InChI is InChI=1S/C24H22Cl2F2N6O3S/c25-15-4-3-13(6-16(15)26)24(27,28)22-32-31-19(37-22)14-8-33(21(36)18-7-29-12-38-18)9-23(14)10-34(11-23)20(35)17-2-1-5-30-17/h3-4,6-7,12,14,17,30H,1-2,5,8-11H2/t14?,17-/m1/s1.
What are the key properties of [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]-[(2R)-pyrrolidin-2-yl]methanone?
[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]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 583.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 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]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 170756311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).