5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H34N4O10S — CID 171670063

IUPAC5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1cc(C)c(CN2CCCC(c3nnsc3-c3cc(C)no3)C2)cc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H26N4O3S.C6H8O7/c1-13-8-17(26-3)18(27-4)10-16(13)12-25-7-5-6-15(11-25)20-21(29-24-22-20)19-9-14(2)23-28-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-10,15H,5-7,11-12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCFAPDFHUDTZNGY-UHFFFAOYSA-N
MW606.65 g/mol
LogP2.96
Rot. Bonds11

About 5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid

5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670063) has the molecular formula C27H34N4O10S and a molecular weight of 606.65 g/mol. Its IUPAC name is 5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670063
Molecular FormulaC27H34N4O10S
Molecular Weight606.65 g/mol
Exact Mass606.20
IUPAC Name5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1cc(C)c(CN2CCCC(c3nnsc3-c3cc(C)no3)C2)cc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H26N4O3S.C6H8O7/c1-13-8-17(26-3)18(27-4)10-16(13)12-25-7-5-6-15(11-25)20-21(29-24-22-20)19-9-14(2)23-28-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-10,15H,5-7,11-12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCFAPDFHUDTZNGY-UHFFFAOYSA-N
XLogP2.96
TPSA205.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;3-methyl-5-[4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole
CID 171700481
3-methyl-5-[4-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]thiadiazol-5-yl]-1,2-oxazole
CID 110237198
cyclopropyl-[(3R)-3-[5-(3-methyl-1,2-oxazol-5-yl)thiadiazol-4-yl]piperidin-1-yl]methanone
CID 95856208
5-[4-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole
CID 92554129
5-[4-[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole
CID 110237195
3-(furan-2-yl)-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)thiadiazol-4-yl]piperidin-1-yl]propan-1-one
CID 92554125
[3-[5-(3-methyl-1,2-oxazol-5-yl)thiadiazol-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 110237217
3-methyl-5-[4-[(3S)-1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-3-yl]thiadiazol-5-yl]-1,2-oxazole
CID 95856201
1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiadiazol-4-yl]piperidin-1-yl]-2-phenylbutan-1-one
CID 110242578
5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole
CID 92595001
3-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one
CID 51584549
[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371929

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670063) is 5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1cc(C)c(CN2CCCC(c3nnsc3-c3cc(C)no3)C2)cc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CFAPDFHUDTZNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S.C6H8O7/c1-13-8-17(26-3)18(27-4)10-16(13)12-25-7-5-6-15(11-25)20-21(29-24-22-20)19-9-14(2)23-28-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-10,15H,5-7,11-12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid?
5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 606.65 g/mol, XLogP of 2.96, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).