3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one

C21H28N2O2S — CID 56714160

IUPAC3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one
SMILESCc1ccc(CNCC2(O)CCCN(CCCc3ccccc3)C2=O)s1
InChIInChI=1S/C21H28N2O2S/c1-17-10-11-19(26-17)15-22-16-21(25)12-6-14-23(20(21)24)13-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,22,25H,5-6,9,12-16H2,1H3
InChIKeyWXCRZCIRRUJNSX-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.13
Rot. Bonds8

About 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one

3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one (PubChem CID 56714160) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one
PubChem CID56714160
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one
SMILESCc1ccc(CNCC2(O)CCCN(CCCc3ccccc3)C2=O)s1
InChIInChI=1S/C21H28N2O2S/c1-17-10-11-19(26-17)15-22-16-21(25)12-6-14-23(20(21)24)13-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,22,25H,5-6,9,12-16H2,1H3
InChIKeyWXCRZCIRRUJNSX-UHFFFAOYSA-N
XLogP3.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one
CID 95207378
(3R)-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one
CID 95502535
(3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one
CID 95205613
(3R)-3-[(2,2-difluoroethylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
CID 95188134
(3S)-3-hydroxy-3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95221812
(3R)-3-hydroxy-1-(3-phenylpropyl)-3-[(piperidin-4-ylmethylamino)methyl]piperidin-2-one
CID 95194092
(3S)-3-hydroxy-1-(2-phenylethyl)-3-[(thiophen-3-ylmethylamino)methyl]piperidin-2-one
CID 95211537
(3R)-3-hydroxy-1-(2-phenylethyl)-3-[(thiophen-3-ylmethylamino)methyl]piperidin-2-one
CID 95211538
3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
CID 56710980
(3S)-3-hydroxy-3-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95200644
3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-(2-phenylethyl)piperidin-2-one
CID 56701415
3-hydroxy-3-[(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-1-(3-phenylpropyl)piperidin-2-one
CID 56722616

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one?
The IUPAC name of 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one (CID 56714160) is 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one.
What is the SMILES notation for 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one?
The canonical SMILES for 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one is Cc1ccc(CNCC2(O)CCCN(CCCc3ccccc3)C2=O)s1.
What is the InChIKey of 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one?
The InChIKey is WXCRZCIRRUJNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-17-10-11-19(26-17)15-22-16-21(25)12-6-14-23(20(21)24)13-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,22,25H,5-6,9,12-16H2,1H3.
What are the key properties of 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one?
3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one has a molecular weight of 372.53 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one is sourced from PubChem (CID 56714160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).