1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride

C17H24ClFN2OS — CID 119939285

IUPAC1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCl.O=C(CC1CSCCN1)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN2OS.ClH/c18-15-3-1-13(2-4-15)9-14-5-7-20(11-14)17(21)10-16-12-22-8-6-19-16;/h1-4,14,16,19H,5-12H2;1H
InChIKeySZCXXVIIYYXMSC-UHFFFAOYSA-N
MW358.91 g/mol
LogP2.73
Rot. Bonds4

About 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride

1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (PubChem CID 119939285) has the molecular formula C17H24ClFN2OS and a molecular weight of 358.91 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
PubChem CID119939285
Molecular FormulaC17H24ClFN2OS
Molecular Weight358.91 g/mol
Exact Mass358.13
IUPAC Name1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCl.O=C(CC1CSCCN1)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN2OS.ClH/c18-15-3-1-13(2-4-15)9-14-5-7-20(11-14)17(21)10-16-12-22-8-6-19-16;/h1-4,14,16,19H,5-12H2;1H
InChIKeySZCXXVIIYYXMSC-UHFFFAOYSA-N
XLogP2.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119939969
1-[3-(hydroxymethyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 66421814
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119936677
1-(4-propylpiperidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66420113
1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941033
1-[4-(methoxymethyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 66422101
1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119940328
1-[2-(4-fluorophenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940114
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66422097
1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120691973
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (CID 119939285) is 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is Cl.O=C(CC1CSCCN1)N1CCC(Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The InChIKey is SZCXXVIIYYXMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2OS.ClH/c18-15-3-1-13(2-4-15)9-14-5-7-20(11-14)17(21)10-16-12-22-8-6-19-16;/h1-4,14,16,19H,5-12H2;1H.
What are the key properties of 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride has a molecular weight of 358.91 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is sourced from PubChem (CID 119939285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).