1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride

C19H29ClN2O2S — CID 119940328

IUPAC1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCl.O=C(CC1CSCCN1)N1CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C19H28N2O2S.ClH/c22-19(13-17-15-24-12-9-20-17)21-10-8-18(14-21)23-11-4-7-16-5-2-1-3-6-16;/h1-3,5-6,17-18,20H,4,7-15H2;1H
InChIKeyIUWALDPJWUGALF-UHFFFAOYSA-N
MW384.97 g/mol
LogP2.75
Rot. Bonds7

About 1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride

1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (PubChem CID 119940328) has the molecular formula C19H29ClN2O2S and a molecular weight of 384.97 g/mol. Its IUPAC name is 1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
PubChem CID119940328
Molecular FormulaC19H29ClN2O2S
Molecular Weight384.97 g/mol
Exact Mass384.16
IUPAC Name1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCl.O=C(CC1CSCCN1)N1CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C19H28N2O2S.ClH/c22-19(13-17-15-24-12-9-20-17)21-10-8-18(14-21)23-11-4-7-16-5-2-1-3-6-16;/h1-3,5-6,17-18,20H,4,7-15H2;1H
InChIKeyIUWALDPJWUGALF-UHFFFAOYSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.97
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119939969
3-phenylpropyl 2-thiomorpholin-3-ylacetate
CID 66443916
(1-aminocyclopropyl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119815537
2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119815560
N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940149
1-(4-ethoxypiperidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66420291
N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide
CID 119940150
1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940178
2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 97015364
1-(4-cyclopentyloxypiperidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 119938389
5-phenyl-1-thiomorpholin-3-ylpentan-2-one
CID 116586489
2-amino-2-phenyl-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119341905

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The IUPAC name of 1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (CID 119940328) is 1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.
What is the SMILES notation for 1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The canonical SMILES for 1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is Cl.O=C(CC1CSCCN1)N1CCC(OCCCc2ccccc2)C1.
What is the InChIKey of 1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The InChIKey is IUWALDPJWUGALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S.ClH/c22-19(13-17-15-24-12-9-20-17)21-10-8-18(14-21)23-11-4-7-16-5-2-1-3-6-16;/h1-3,5-6,17-18,20H,4,7-15H2;1H.
What are the key properties of 1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride has a molecular weight of 384.97 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is sourced from PubChem (CID 119940328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).