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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Related Compounds

Encainide
CID 48041
Encainide Hydrochloride
CID 48040
1,2-Dihydro-2-(4-methoxyphenyl)-4(3H)-quinazolinone
CID 484118
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CID 346815
3-[(2-Methoxyphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 866360
N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide
CID 60196738
4-methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide
CID 3154679
4-Methoxy-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzamide
CID 21428971
4-[4-[[4-(Trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide
CID 130431473
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-methoxybenzoyl)amino]benzamide
CID 156145621
2,2-diethyl-3-(4-methoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 703596
4-Methoxy-N-[2-(morpholine-4-carbonyl)-phenyl]-benzamide
CID 727270

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).