7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane

C25H24BrCl2F2N5O3S — CID 170756039

IUPAC7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane
SMILESCC1(C)CC1.O=CN1CC2(C1)CN(C(=O)c1cnc(Br)s1)CC2c1nnc(C(F)(F)c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C20H14BrCl2F2N5O3S.C5H10/c21-18-26-4-14(34-18)16(32)30-5-11(19(8-30)6-29(7-19)9-31)15-27-28-17(33-15)20(24,25)10-1-2-12(22)13(23)3-10;1-5(2)3-4-5/h1-4,9,11H,5-8H2;3-4H2,1-2H3
InChIKeyPNGRWNZAAXYXJY-UHFFFAOYSA-N
MW663.37 g/mol
LogP6.24
Rot. Bonds5

About 7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane

7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane (PubChem CID 170756039) has the molecular formula C25H24BrCl2F2N5O3S and a molecular weight of 663.37 g/mol. Its IUPAC name is 7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane.

Molecular Properties

Compound Name7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane
PubChem CID170756039
Molecular FormulaC25H24BrCl2F2N5O3S
Molecular Weight663.37 g/mol
Exact Mass661.01
IUPAC Name7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane
SMILESCC1(C)CC1.O=CN1CC2(C1)CN(C(=O)c1cnc(Br)s1)CC2c1nnc(C(F)(F)c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C20H14BrCl2F2N5O3S.C5H10/c21-18-26-4-14(34-18)16(32)30-5-11(19(8-30)6-29(7-19)9-31)15-27-28-17(33-15)20(24,25)10-1-2-12(22)13(23)3-10;1-5(2)3-4-5/h1-4,9,11H,5-8H2;3-4H2,1-2H3
InChIKeyPNGRWNZAAXYXJY-UHFFFAOYSA-N
XLogP6.24
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.37
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane?
The IUPAC name of 7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane (CID 170756039) is 7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane.
What is the SMILES notation for 7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane?
The canonical SMILES for 7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane is CC1(C)CC1.O=CN1CC2(C1)CN(C(=O)c1cnc(Br)s1)CC2c1nnc(C(F)(F)c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane?
The InChIKey is PNGRWNZAAXYXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl2F2N5O3S.C5H10/c21-18-26-4-14(34-18)16(32)30-5-11(19(8-30)6-29(7-19)9-31)15-27-28-17(33-15)20(24,25)10-1-2-12(22)13(23)3-10;1-5(2)3-4-5/h1-4,9,11H,5-8H2;3-4H2,1-2H3.
What are the key properties of 7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane?
7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane has a molecular weight of 663.37 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane is sourced from PubChem (CID 170756039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).