4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde

C24H26Cl2N2OS — CID 174422177

IUPAC4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde
SMILESCN1CCC(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2C=O)CC1
InChIInChI=1S/C24H26Cl2N2OS/c1-27-10-8-17(9-11-27)20-5-3-2-4-18(20)14-24-23(16-29)28(12-13-30-24)19-6-7-21(25)22(26)15-19/h2-7,14-17,23H,8-13H2,1H3
InChIKeyQMIBIDLGATXFSK-UHFFFAOYSA-N
MW461.46 g/mol
LogP5.96
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde

4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde (PubChem CID 174422177) has the molecular formula C24H26Cl2N2OS and a molecular weight of 461.46 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde
PubChem CID174422177
Molecular FormulaC24H26Cl2N2OS
Molecular Weight461.46 g/mol
Exact Mass460.11
IUPAC Name4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde
SMILESCN1CCC(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2C=O)CC1
InChIInChI=1S/C24H26Cl2N2OS/c1-27-10-8-17(9-11-27)20-5-3-2-4-18(20)14-24-23(16-29)28(12-13-30-24)19-6-7-21(25)22(26)15-19/h2-7,14-17,23H,8-13H2,1H3
InChIKeyQMIBIDLGATXFSK-UHFFFAOYSA-N
XLogP5.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde (CID 174422177) is 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde is CN1CCC(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2C=O)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
The InChIKey is QMIBIDLGATXFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2OS/c1-27-10-8-17(9-11-27)20-5-3-2-4-18(20)14-24-23(16-29)28(12-13-30-24)19-6-7-21(25)22(26)15-19/h2-7,14-17,23H,8-13H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde has a molecular weight of 461.46 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde is sourced from PubChem (CID 174422177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).