2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

C29H31N5O4S — CID 10165948

IUPAC2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Nc3nnc(CN4CCC(c5ccccc5)CC4)s3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C29H31N5O4S/c1-17-24(27(35)36)26(25(28(37)38)18(2)30-17)21-9-6-10-22(15-21)31-29-33-32-23(39-29)16-34-13-11-20(12-14-34)19-7-4-3-5-8-19/h3-10,15,20,26,30H,11-14,16H2,1-2H3,(H,31,33)(H,35,36)(H,37,38)
InChIKeyIISWRKHAKLRCFX-UHFFFAOYSA-N
MW545.67 g/mol
LogP5.07
Rot. Bonds8

About 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 10165948) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID10165948
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC Name2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Nc3nnc(CN4CCC(c5ccccc5)CC4)s3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C29H31N5O4S/c1-17-24(27(35)36)26(25(28(37)38)18(2)30-17)21-9-6-10-22(15-21)31-29-33-32-23(39-29)16-34-13-11-20(12-14-34)19-7-4-3-5-8-19/h3-10,15,20,26,30H,11-14,16H2,1-2H3,(H,31,33)(H,35,36)(H,37,38)
InChIKeyIISWRKHAKLRCFX-UHFFFAOYSA-N
XLogP5.07
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid with MolForge

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Related Compounds

4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911542
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-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19597378
4-[3-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044243
4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18460711
dimethyl 4-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646517
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
2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044267
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-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403299
N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 86274331
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 10165948) is 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(Nc3nnc(CN4CCC(c5ccccc5)CC4)s3)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is IISWRKHAKLRCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-17-24(27(35)36)26(25(28(37)38)18(2)30-17)21-9-6-10-22(15-21)31-29-33-32-23(39-29)16-34-13-11-20(12-14-34)19-7-4-3-5-8-19/h3-10,15,20,26,30H,11-14,16H2,1-2H3,(H,31,33)(H,35,36)(H,37,38).
What are the key properties of 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 545.67 g/mol, XLogP of 5.07, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-[[5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 10165948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).