[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]-[(1S)-2,2-dimethylcyclopropyl]methanone

C25H23Cl2F2N5O3S — CID 170755913

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]-[(1S)-2,2-dimethylcyclopropyl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1
InChIInChI=1S/C25H23Cl2F2N5O3S/c1-23(2)6-14(23)20(35)34-10-24(11-34)9-33(21(36)18-7-30-12-38-18)8-15(24)19-31-32-22(37-19)25(28,29)13-3-4-16(26)17(27)5-13/h3-5,7,12,14-15H,6,8-11H2,1-2H3/t14-,15?/m1/s1
InChIKeySMCVHZHLMBMJOA-GICMACPYSA-N
MW582.46 g/mol
LogP5.09
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]-[(1S)-2,2-dimethylcyclopropyl]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]-[(1S)-2,2-dimethylcyclopropyl]methanone (PubChem CID 170755913) has the molecular formula C25H23Cl2F2N5O3S and a molecular weight of 582.46 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]-[(1S)-2,2-dimethylcyclopropyl]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]-[(1S)-2,2-dimethylcyclopropyl]methanone
PubChem CID170755913
Molecular FormulaC25H23Cl2F2N5O3S
Molecular Weight582.46 g/mol
Exact Mass581.09
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]-[(1S)-2,2-dimethylcyclopropyl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1
InChIInChI=1S/C25H23Cl2F2N5O3S/c1-23(2)6-14(23)20(35)34-10-24(11-34)9-33(21(36)18-7-30-12-38-18)8-15(24)19-31-32-22(37-19)25(28,29)13-3-4-16(26)17(27)5-13/h3-5,7,12,14-15H,6,8-11H2,1-2H3/t14-,15?/m1/s1
InChIKeySMCVHZHLMBMJOA-GICMACPYSA-N
XLogP5.09
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-[(1S)-2,2-dimethylcyclopropyl]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]-[(1S)-2,2-dimethylcyclopropyl]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]-[(1S)-2,2-dimethylcyclopropyl]methanone (CID 170755913) 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]-[(1S)-2,2-dimethylcyclopropyl]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]-[(1S)-2,2-dimethylcyclopropyl]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]-[(1S)-2,2-dimethylcyclopropyl]methanone is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1.
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]-[(1S)-2,2-dimethylcyclopropyl]methanone?
The InChIKey is SMCVHZHLMBMJOA-GICMACPYSA-N. The full InChI is InChI=1S/C25H23Cl2F2N5O3S/c1-23(2)6-14(23)20(35)34-10-24(11-34)9-33(21(36)18-7-30-12-38-18)8-15(24)19-31-32-22(37-19)25(28,29)13-3-4-16(26)17(27)5-13/h3-5,7,12,14-15H,6,8-11H2,1-2H3/t14-,15?/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]-[(1S)-2,2-dimethylcyclopropyl]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]-[(1S)-2,2-dimethylcyclopropyl]methanone has a molecular weight of 582.46 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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]-[(1S)-2,2-dimethylcyclopropyl]methanone is sourced from PubChem (CID 170755913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).