5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride

C17H23ClFN3O2S — CID 119372916

IUPAC5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride
SMILESCl.NC1CCN(C(=O)C2CSC(Cc3ccccc3F)C(=O)N2)CC1
InChIInChI=1S/C17H22FN3O2S.ClH/c18-13-4-2-1-3-11(13)9-15-16(22)20-14(10-24-15)17(23)21-7-5-12(19)6-8-21;/h1-4,12,14-15H,5-10,19H2,(H,20,22);1H
InChIKeyFGDKSWDCAMIGOP-UHFFFAOYSA-N
MW387.91 g/mol
LogP1.34
Rot. Bonds3

About 5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride

5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride (PubChem CID 119372916) has the molecular formula C17H23ClFN3O2S and a molecular weight of 387.91 g/mol. Its IUPAC name is 5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride.

Molecular Properties

Compound Name5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride
PubChem CID119372916
Molecular FormulaC17H23ClFN3O2S
Molecular Weight387.91 g/mol
Exact Mass387.12
IUPAC Name5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride
SMILESCl.NC1CCN(C(=O)C2CSC(Cc3ccccc3F)C(=O)N2)CC1
InChIInChI=1S/C17H22FN3O2S.ClH/c18-13-4-2-1-3-11(13)9-15-16(22)20-14(10-24-15)17(23)21-7-5-12(19)6-8-21;/h1-4,12,14-15H,5-10,19H2,(H,20,22);1H
InChIKeyFGDKSWDCAMIGOP-UHFFFAOYSA-N
XLogP1.34
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
CID 99792821
(2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one
CID 51940687
(2R,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one
CID 51940686
(2S,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
CID 100855005
(2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
CID 97029521
(3S,6R)-6-[(2-fluorophenyl)methyl]-N-methoxy-5-oxothiomorpholine-3-carboxamide
CID 94014377
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-5-oxothiomorpholine-3-carboxamide
CID 32608934
6-[(2-fluorophenyl)methyl]-5-oxo-N-(2-piperazin-1-ylethyl)thiomorpholine-3-carboxamide
CID 119444906
N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 120505485
6-[(2-fluorophenyl)methyl]-5-oxo-N-phenylmethoxythiomorpholine-3-carboxamide
CID 42946181
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide
CID 52536128
6-[(2-fluorophenyl)methyl]-5-oxo-N-(pyrrolidin-2-ylmethyl)thiomorpholine-3-carboxamide;hydrochloride
CID 119509884

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride?
The IUPAC name of 5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride (CID 119372916) is 5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride.
What is the SMILES notation for 5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride?
The canonical SMILES for 5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride is Cl.NC1CCN(C(=O)C2CSC(Cc3ccccc3F)C(=O)N2)CC1.
What is the InChIKey of 5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride?
The InChIKey is FGDKSWDCAMIGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2S.ClH/c18-13-4-2-1-3-11(13)9-15-16(22)20-14(10-24-15)17(23)21-7-5-12(19)6-8-21;/h1-4,12,14-15H,5-10,19H2,(H,20,22);1H.
What are the key properties of 5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride?
5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride is sourced from PubChem (CID 119372916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).