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

C23H28N6O8S2 — CID 171700481

IUPAC2-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
SMILESCSc1ncc(CN2CCC(c3nnsc3-c3cc(C)no3)CC2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H20N6OS2.C6H8O7/c1-11-7-14(24-21-11)16-15(20-22-26-16)13-3-5-23(6-4-13)10-12-8-18-17(25-2)19-9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-9,13H,3-6,10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCKEAPFZOENBACE-UHFFFAOYSA-N
MW580.65 g/mol
LogP2.14
Rot. Bonds10

About 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

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 (PubChem CID 171700481) has the molecular formula C23H28N6O8S2 and a molecular weight of 580.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID171700481
Molecular FormulaC23H28N6O8S2
Molecular Weight580.65 g/mol
Exact Mass580.14
IUPAC Name2-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
SMILESCSc1ncc(CN2CCC(c3nnsc3-c3cc(C)no3)CC2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H20N6OS2.C6H8O7/c1-11-7-14(24-21-11)16-15(20-22-26-16)13-3-5-23(6-4-13)10-12-8-18-17(25-2)19-9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-9,13H,3-6,10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCKEAPFZOENBACE-UHFFFAOYSA-N
XLogP2.14
TPSA212.96 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Related Compounds

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
3-methyl-5-[4-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]thiadiazol-5-yl]-1,2-oxazole
CID 110237198
5-[4-[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole
CID 110237195
1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiadiazol-4-yl]piperidin-1-yl]-2-phenylbutan-1-one
CID 110242578
[3-[5-(3-methyl-1,2-oxazol-5-yl)thiadiazol-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 110237217
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-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole
CID 95856203
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
5-[4-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]thiadiazol-5-yl]-3-methyl-1,2-oxazole
CID 110237190
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 10461237
3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 45229016

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ncc(CN2CCC(c3nnsc3-c3cc(C)no3)CC2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is CKEAPFZOENBACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS2.C6H8O7/c1-11-7-14(24-21-11)16-15(20-22-26-16)13-3-5-23(6-4-13)10-12-8-18-17(25-2)19-9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-9,13H,3-6,10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 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?
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 has a molecular weight of 580.65 g/mol, XLogP of 2.14, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171700481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).