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-carbaldehyde;pyrrolidine

C24H24Cl2F2N6O3S — CID 170756210

IUPAC5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde;pyrrolidine
SMILESC1CCNC1.O=CN1CC2(C1)CN(C(=O)c1cncs1)CC2c1nnc(C(F)(F)c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C20H15Cl2F2N5O3S.C4H9N/c21-13-2-1-11(3-14(13)22)20(23,24)18-27-26-16(32-18)12-5-29(17(31)15-4-25-9-33-15)8-19(12)6-28(7-19)10-30;1-2-4-5-3-1/h1-4,9-10,12H,5-8H2;5H,1-4H2
InChIKeyCGYWCFNWLAUNFA-UHFFFAOYSA-N
MW585.46 g/mol
LogP4.04
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]octane-2-carbaldehyde;pyrrolidine

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-carbaldehyde;pyrrolidine (PubChem CID 170756210) has the molecular formula C24H24Cl2F2N6O3S and a molecular weight of 585.46 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]octane-2-carbaldehyde;pyrrolidine.

Molecular Properties

Compound Name5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde;pyrrolidine
PubChem CID170756210
Molecular FormulaC24H24Cl2F2N6O3S
Molecular Weight585.46 g/mol
Exact Mass584.10
IUPAC Name5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde;pyrrolidine
SMILESC1CCNC1.O=CN1CC2(C1)CN(C(=O)c1cncs1)CC2c1nnc(C(F)(F)c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C20H15Cl2F2N5O3S.C4H9N/c21-13-2-1-11(3-14(13)22)20(23,24)18-27-26-16(32-18)12-5-29(17(31)15-4-25-9-33-15)8-19(12)6-28(7-19)10-30;1-2-4-5-3-1/h1-4,9-10,12H,5-8H2;5H,1-4H2
InChIKeyCGYWCFNWLAUNFA-UHFFFAOYSA-N
XLogP4.04
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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-carbaldehyde;pyrrolidine 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]octane-2-carbaldehyde;pyrrolidine?
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]octane-2-carbaldehyde;pyrrolidine (CID 170756210) is 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-carbaldehyde;pyrrolidine.
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]octane-2-carbaldehyde;pyrrolidine?
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]octane-2-carbaldehyde;pyrrolidine is C1CCNC1.O=CN1CC2(C1)CN(C(=O)c1cncs1)CC2c1nnc(C(F)(F)c2ccc(Cl)c(Cl)c2)o1.
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]octane-2-carbaldehyde;pyrrolidine?
The InChIKey is CGYWCFNWLAUNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F2N5O3S.C4H9N/c21-13-2-1-11(3-14(13)22)20(23,24)18-27-26-16(32-18)12-5-29(17(31)15-4-25-9-33-15)8-19(12)6-28(7-19)10-30;1-2-4-5-3-1/h1-4,9-10,12H,5-8H2;5H,1-4H2.
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]octane-2-carbaldehyde;pyrrolidine?
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-carbaldehyde;pyrrolidine has a molecular weight of 585.46 g/mol, XLogP of 4.04, 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]octane-2-carbaldehyde;pyrrolidine is sourced from PubChem (CID 170756210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).