N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide

C20H32N2O3S — CID 119937248

IUPACN-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide
SMILESCOc1cc(C(C)NC(=O)CC2CSCCN2)ccc1OCCC(C)C
InChIInChI=1S/C20H32N2O3S/c1-14(2)7-9-25-18-6-5-16(11-19(18)24-4)15(3)22-20(23)12-17-13-26-10-8-21-17/h5-6,11,14-15,17,21H,7-10,12-13H2,1-4H3,(H,22,23)
InChIKeyLRFNBTLEYXMKJF-UHFFFAOYSA-N
MW380.55 g/mol
LogP3.39
Rot. Bonds9

About N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide

N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide (PubChem CID 119937248) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide.

Molecular Properties

Compound NameN-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide
PubChem CID119937248
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC NameN-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide
SMILESCOc1cc(C(C)NC(=O)CC2CSCCN2)ccc1OCCC(C)C
InChIInChI=1S/C20H32N2O3S/c1-14(2)7-9-25-18-6-5-16(11-19(18)24-4)15(3)22-20(23)12-17-13-26-10-8-21-17/h5-6,11,14-15,17,21H,7-10,12-13H2,1-4H3,(H,22,23)
InChIKeyLRFNBTLEYXMKJF-UHFFFAOYSA-N
XLogP3.39
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119936763
N-[1-[4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide
CID 119938284
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66421239
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935675
methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
CID 119935715
methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride
CID 119935714
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66422032
N-(1-naphthalen-2-ylethyl)-2-thiomorpholin-3-ylacetamide
CID 119935410
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide
CID 119935760
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119937616
N-[(1S)-1-(3-bromophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 81375971
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935893

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide?
The IUPAC name of N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide (CID 119937248) is N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide.
What is the SMILES notation for N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide?
The canonical SMILES for N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide is COc1cc(C(C)NC(=O)CC2CSCCN2)ccc1OCCC(C)C.
What is the InChIKey of N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide?
The InChIKey is LRFNBTLEYXMKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-14(2)7-9-25-18-6-5-16(11-19(18)24-4)15(3)22-20(23)12-17-13-26-10-8-21-17/h5-6,11,14-15,17,21H,7-10,12-13H2,1-4H3,(H,22,23).
What are the key properties of N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide?
N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide has a molecular weight of 380.55 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide is sourced from PubChem (CID 119937248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).