N-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine

C22H26N2O2S2 — CID 9112544

IUPACN-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2ccc(C)cc2)ccc1OCc1csc(C)n1
InChIInChI=1S/C22H26N2O2S2/c1-16-4-7-20(8-5-16)27-11-10-23-13-18-6-9-21(22(12-18)25-3)26-14-19-15-28-17(2)24-19/h4-9,12,15,23H,10-11,13-14H2,1-3H3
InChIKeyYNQWYHHSZAYKFO-UHFFFAOYSA-N
MW414.60 g/mol
LogP5.23
Rot. Bonds10

About N-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine

N-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine (PubChem CID 9112544) has the molecular formula C22H26N2O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is N-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine
PubChem CID9112544
Molecular FormulaC22H26N2O2S2
Molecular Weight414.60 g/mol
Exact Mass414.14
IUPAC NameN-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2ccc(C)cc2)ccc1OCc1csc(C)n1
InChIInChI=1S/C22H26N2O2S2/c1-16-4-7-20(8-5-16)27-11-10-23-13-18-6-9-21(22(12-18)25-3)26-14-19-15-28-17(2)24-19/h4-9,12,15,23H,10-11,13-14H2,1-3H3
InChIKeyYNQWYHHSZAYKFO-UHFFFAOYSA-N
XLogP5.23
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 54930722
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859
1-(3-chloro-4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 65021948
3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 2446566
2-methoxy-N-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 63056243
4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole
CID 59159875
1-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanol
CID 43503813
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4725302
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724771
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4719473
2-(3,4-dimethoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 110742865
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 4719341

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine?
The IUPAC name of N-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine (CID 9112544) is N-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine.
What is the SMILES notation for N-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine?
The canonical SMILES for N-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine is COc1cc(CNCCSc2ccc(C)cc2)ccc1OCc1csc(C)n1.
What is the InChIKey of N-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine?
The InChIKey is YNQWYHHSZAYKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S2/c1-16-4-7-20(8-5-16)27-11-10-23-13-18-6-9-21(22(12-18)25-3)26-14-19-15-28-17(2)24-19/h4-9,12,15,23H,10-11,13-14H2,1-3H3.
What are the key properties of N-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine?
N-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine has a molecular weight of 414.60 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-2-(4-methylphenyl)sulfanylethanamine is sourced from PubChem (CID 9112544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).