4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide

C21H25N3O3S — CID 3218671

IUPAC4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide
SMILESCOc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-26-18-7-3-15(4-8-18)20(25)22-17-11-13-24(14-12-17)21(28)23-16-5-9-19(27-2)10-6-16/h3-10,17H,11-14H2,1-2H3,(H,22,25)(H,23,28)
InChIKeyXUJXFPPJOPGENQ-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.30
Rot. Bonds5

About 4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide

4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide (PubChem CID 3218671) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide
PubChem CID3218671
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide
SMILESCOc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-26-18-7-3-15(4-8-18)20(25)22-17-11-13-24(14-12-17)21(28)23-16-5-9-19(27-2)10-6-16/h3-10,17H,11-14H2,1-2H3,(H,22,25)(H,23,28)
InChIKeyXUJXFPPJOPGENQ-UHFFFAOYSA-N
XLogP3.30
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide (CID 3218671) is 4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide is COc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide?
The InChIKey is XUJXFPPJOPGENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-26-18-7-3-15(4-8-18)20(25)22-17-11-13-24(14-12-17)21(28)23-16-5-9-19(27-2)10-6-16/h3-10,17H,11-14H2,1-2H3,(H,22,25)(H,23,28).
What are the key properties of 4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide?
4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide has a molecular weight of 399.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 3218671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).