ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid

C23H26N2O3S — CID 144819259

IUPACethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESCC.O=C(O)c1sc(C2CCNCC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H20N2O3S.C2H6/c24-21(25)19-18(23-20(27-19)15-10-12-22-13-11-15)14-6-8-17(9-7-14)26-16-4-2-1-3-5-16;1-2/h1-9,15,22H,10-13H2,(H,24,25);1-2H3
InChIKeyWALARTXOHCXJEF-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.79
Rot. Bonds5

About ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid

ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 144819259) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Nameethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid
PubChem CID144819259
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Nameethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESCC.O=C(O)c1sc(C2CCNCC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H20N2O3S.C2H6/c24-21(25)19-18(23-20(27-19)15-10-12-22-13-11-15)14-6-8-17(9-7-14)26-16-4-2-1-3-5-16;1-2/h1-9,15,22H,10-13H2,(H,24,25);1-2H3
InChIKeyWALARTXOHCXJEF-UHFFFAOYSA-N
XLogP5.79
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958
1-[4-(4-phenoxyphenyl)-2-pyrrolidin-3-yl-1,3-oxazol-5-yl]ethanone
CID 122489307
ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate
CID 130434240
4-[3-(4-phenoxyphenyl)-1H-pyrazol-5-yl]piperidine
CID 11301624
2-(cyclopropanecarbonylamino)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 94970422
N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 87406747
2-[2-methyl-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetate
CID 7303255
ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 163402618
4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid
CID 121199781
2-ethyl-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82226862
4-(4-bromophenyl)-5-methyl-2-piperidin-4-yl-1,3-thiazole;hydrochloride
CID 120558190
6-(3,3-dimethylpiperidin-4-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 170639757

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid (CID 144819259) is ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid is CC.O=C(O)c1sc(C2CCNCC2)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WALARTXOHCXJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S.C2H6/c24-21(25)19-18(23-20(27-19)15-10-12-22-13-11-15)14-6-8-17(9-7-14)26-16-4-2-1-3-5-16;1-2/h1-9,15,22H,10-13H2,(H,24,25);1-2H3.
What are the key properties of ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid?
ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 144819259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).