1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine

C21H28N4OS — CID 131897360

IUPAC1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine
SMILESCc1nc(C(C)N(C)Cc2cccc(OCCCn3ccnc3)c2)c(C)s1
InChIInChI=1S/C21H28N4OS/c1-16(21-17(2)27-18(3)23-21)24(4)14-19-7-5-8-20(13-19)26-12-6-10-25-11-9-22-15-25/h5,7-9,11,13,15-16H,6,10,12,14H2,1-4H3
InChIKeyPQDGTEFJAZZMBW-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.62
Rot. Bonds9

About 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine

1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine (PubChem CID 131897360) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine
PubChem CID131897360
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine
SMILESCc1nc(C(C)N(C)Cc2cccc(OCCCn3ccnc3)c2)c(C)s1
InChIInChI=1S/C21H28N4OS/c1-16(21-17(2)27-18(3)23-21)24(4)14-19-7-5-8-20(13-19)26-12-6-10-25-11-9-22-15-25/h5,7-9,11,13,15-16H,6,10,12,14H2,1-4H3
InChIKeyPQDGTEFJAZZMBW-UHFFFAOYSA-N
XLogP4.62
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(4-imidazol-1-ylphenyl)methyl]-N-methylethanamine
CID 56709254
(1R)-1-[3-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 63365749
N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494562
1-[4-(3-methylphenoxy)butyl]imidazole
CID 2841395
N-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 60882800
3-(3-imidazol-1-ylpropoxy)phenol
CID 61492833
(3S)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 99940725
1-[6-(3-methoxyphenoxy)hexyl]imidazole
CID 3758429
3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine
CID 54848865
1-[4-(3-tert-butylphenoxy)butyl]imidazole
CID 2996393
1-[3-(2-imidazol-1-ylethoxy)phenyl]-N-methylethanamine
CID 60883624
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine?
The IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine (CID 131897360) is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine.
What is the SMILES notation for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine?
The canonical SMILES for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine is Cc1nc(C(C)N(C)Cc2cccc(OCCCn3ccnc3)c2)c(C)s1.
What is the InChIKey of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine?
The InChIKey is PQDGTEFJAZZMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-16(21-17(2)27-18(3)23-21)24(4)14-19-7-5-8-20(13-19)26-12-6-10-25-11-9-22-15-25/h5,7-9,11,13,15-16H,6,10,12,14H2,1-4H3.
What are the key properties of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine?
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine has a molecular weight of 384.55 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylethanamine is sourced from PubChem (CID 131897360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).