4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid

C25H33FN4O4S — CID 91284055

IUPAC4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2ccc(F)c(NC(=S)NCCCN3CCC(C)CC3)c2)C1C(=O)O
InChIInChI=1S/C25H33FN4O4S/c1-14-7-11-30(12-8-14)10-4-9-27-25(35)29-19-13-17(5-6-18(19)26)22-20(23(31)32)15(2)28-16(3)21(22)24(33)34/h5-6,13-14,20,22H,4,7-12H2,1-3H3,(H,31,32)(H,33,34)(H2,27,29,35)
InChIKeyFJWNBMJUVNATFD-UHFFFAOYSA-N
MW504.63 g/mol
LogP3.85
Rot. Bonds8

About 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid

4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 91284055) has the molecular formula C25H33FN4O4S and a molecular weight of 504.63 g/mol. Its IUPAC name is 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID91284055
Molecular FormulaC25H33FN4O4S
Molecular Weight504.63 g/mol
Exact Mass504.22
IUPAC Name4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2ccc(F)c(NC(=S)NCCCN3CCC(C)CC3)c2)C1C(=O)O
InChIInChI=1S/C25H33FN4O4S/c1-14-7-11-30(12-8-14)10-4-9-27-25(35)29-19-13-17(5-6-18(19)26)22-20(23(31)32)15(2)28-16(3)21(22)24(33)34/h5-6,13-14,20,22H,4,7-12H2,1-3H3,(H,31,32)(H,33,34)(H2,27,29,35)
InChIKeyFJWNBMJUVNATFD-UHFFFAOYSA-N
XLogP3.85
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 91513303
4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22462253
4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54537352
dimethyl 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10282073
methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 100631697
4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403323
4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-4-prop-2-enoxyphenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54100668
1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 92541853
4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54228140
1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 100631402
1-(4-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54196719

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 91284055) is 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2ccc(F)c(NC(=S)NCCCN3CCC(C)CC3)c2)C1C(=O)O.
What is the InChIKey of 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is FJWNBMJUVNATFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O4S/c1-14-7-11-30(12-8-14)10-4-9-27-25(35)29-19-13-17(5-6-18(19)26)22-20(23(31)32)15(2)28-16(3)21(22)24(33)34/h5-6,13-14,20,22H,4,7-12H2,1-3H3,(H,31,32)(H,33,34)(H2,27,29,35).
What are the key properties of 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 504.63 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 91284055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).