(1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate

C25H28N2O3S — CID 134180483

IUPAC(1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate
SMILESCN1CCC(OC(=O)C(O)(c2ccccc2)c2cccc(-c3ccc(CN)s3)c2)CC1
InChIInChI=1S/C25H28N2O3S/c1-27-14-12-21(13-15-27)30-24(28)25(29,19-7-3-2-4-8-19)20-9-5-6-18(16-20)23-11-10-22(17-26)31-23/h2-11,16,21,29H,12-15,17,26H2,1H3
InChIKeyMSMHXMLGRBINHK-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.75
Rot. Bonds6

About (1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate

(1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 134180483) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate
PubChem CID134180483
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name(1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate
SMILESCN1CCC(OC(=O)C(O)(c2ccccc2)c2cccc(-c3ccc(CN)s3)c2)CC1
InChIInChI=1S/C25H28N2O3S/c1-27-14-12-21(13-15-27)30-24(28)25(29,19-7-3-2-4-8-19)20-9-5-6-18(16-20)23-11-10-22(17-26)31-23/h2-11,16,21,29H,12-15,17,26H2,1H3
InChIKeyMSMHXMLGRBINHK-UHFFFAOYSA-N
XLogP3.75
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate
CID 92855542
methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
CID 134180480
(5-phenylthiophen-2-yl)methanamine
CID 11993875
5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid
CID 154498155
(1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride
CID 131749206
(1-methylpiperidin-4-yl) 3-amino-2-hydroxy-2-methylpropanoate
CID 66172845
2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetic acid
CID 134180604
(1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
CID 134180040
2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride
CID 134123095
[4-(dimethylamino)cyclohexyl] 2-hydroxy-2,2-diphenylacetate
CID 70907246
(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride
CID 517443
(1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate
CID 160635338

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate (CID 134180483) is (1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate is CN1CCC(OC(=O)C(O)(c2ccccc2)c2cccc(-c3ccc(CN)s3)c2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate?
The InChIKey is MSMHXMLGRBINHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-27-14-12-21(13-15-27)30-24(28)25(29,19-7-3-2-4-8-19)20-9-5-6-18(16-20)23-11-10-22(17-26)31-23/h2-11,16,21,29H,12-15,17,26H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate?
(1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 436.58 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 134180483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).