N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride

C21H27ClN2O3S — CID 119936766

IUPACN-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CC1CSCCN1)Nc1cccc(COCCOc2ccccc2)c1
InChIInChI=1S/C21H26N2O3S.ClH/c24-21(14-19-16-27-12-9-22-19)23-18-6-4-5-17(13-18)15-25-10-11-26-20-7-2-1-3-8-20;/h1-8,13,19,22H,9-12,14-16H2,(H,23,24);1H
InChIKeyCHKLOHAXBRXBNR-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.74
Rot. Bonds9

About N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride

N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride (PubChem CID 119936766) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
PubChem CID119936766
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC NameN-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CC1CSCCN1)Nc1cccc(COCCOc2ccccc2)c1
InChIInChI=1S/C21H26N2O3S.ClH/c24-21(14-19-16-27-12-9-22-19)23-18-6-4-5-17(13-18)15-25-10-11-26-20-7-2-1-3-8-20;/h1-8,13,19,22H,9-12,14-16H2,(H,23,24);1H
InChIKeyCHKLOHAXBRXBNR-UHFFFAOYSA-N
XLogP3.74
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-phenoxyethoxymethyl)phenyl]-2-pyrrolidin-2-ylacetamide
CID 119723072
N-[3-[(3-methylphenyl)methoxy]phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939106
N-[3-(propan-2-yloxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937948
N-[3-[2-(dimethylamino)ethoxy]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941065
N-[3-[(2-methylphenyl)methoxy]phenyl]-2-thiomorpholin-3-ylacetamide
CID 119939161
2-thiomorpholin-3-yl-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 66420618
N-[3-(propan-2-ylsulfonylmethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939122
N-[3-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide
CID 66422073
N-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936409
N-[[4-(phenoxymethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936591
N-(2-anilino-2-oxoethyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937320
N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119942534

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The IUPAC name of N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride (CID 119936766) is N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride.
What is the SMILES notation for N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The canonical SMILES for N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride is Cl.O=C(CC1CSCCN1)Nc1cccc(COCCOc2ccccc2)c1.
What is the InChIKey of N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The InChIKey is CHKLOHAXBRXBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S.ClH/c24-21(14-19-16-27-12-9-22-19)23-18-6-4-5-17(13-18)15-25-10-11-26-20-7-2-1-3-8-20;/h1-8,13,19,22H,9-12,14-16H2,(H,23,24);1H.
What are the key properties of N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride has a molecular weight of 422.98 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride is sourced from PubChem (CID 119936766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).