4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C26H35FN4O4S — CID 22462253

IUPAC4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCC1CCN(CCCNC(=S)Nc2cc(C3C(C(=O)O)=C(C)NC(C)=C3C(=O)O)ccc2F)CC1
InChIInChI=1S/C26H35FN4O4S/c1-4-17-8-12-31(13-9-17)11-5-10-28-26(36)30-20-14-18(6-7-19(20)27)23-21(24(32)33)15(2)29-16(3)22(23)25(34)35/h6-7,14,17,23,29H,4-5,8-13H2,1-3H3,(H,32,33)(H,34,35)(H2,28,30,36)
InChIKeyGMIVLFSMHPOEFU-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.03
Rot. Bonds9

About 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 22462253) has the molecular formula C26H35FN4O4S and a molecular weight of 518.66 g/mol. Its IUPAC name is 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID22462253
Molecular FormulaC26H35FN4O4S
Molecular Weight518.66 g/mol
Exact Mass518.24
IUPAC Name4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCC1CCN(CCCNC(=S)Nc2cc(C3C(C(=O)O)=C(C)NC(C)=C3C(=O)O)ccc2F)CC1
InChIInChI=1S/C26H35FN4O4S/c1-4-17-8-12-31(13-9-17)11-5-10-28-26(36)30-20-14-18(6-7-19(20)27)23-21(24(32)33)15(2)29-16(3)22(23)25(34)35/h6-7,14,17,23,29H,4-5,8-13H2,1-3H3,(H,32,33)(H,34,35)(H2,28,30,36)
InChIKeyGMIVLFSMHPOEFU-UHFFFAOYSA-N
XLogP4.03
TPSA113.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.03
H-Bond Donors ≤ 55
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

dimethyl 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10282073
4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403323
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-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 91284055
dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10281910
4-[3-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044243
4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403295
2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044267
2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911561
2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403299
2,6-dimethyl-4-[3-[3-[4-(3-prop-2-ynoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911563
4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911542

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 22462253) is 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CCC1CCN(CCCNC(=S)Nc2cc(C3C(C(=O)O)=C(C)NC(C)=C3C(=O)O)ccc2F)CC1.
What is the InChIKey of 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is GMIVLFSMHPOEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O4S/c1-4-17-8-12-31(13-9-17)11-5-10-28-26(36)30-20-14-18(6-7-19(20)27)23-21(24(32)33)15(2)29-16(3)22(23)25(34)35/h6-7,14,17,23,29H,4-5,8-13H2,1-3H3,(H,32,33)(H,34,35)(H2,28,30,36).
What are the key properties of 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 518.66 g/mol, XLogP of 4.03, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamothioylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 22462253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).