3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine

C23H25N3OS — CID 112806723

IUPAC3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCc1ccc(OCc2nc(CNCCCn3ccc4ccccc43)cs2)cc1
InChIInChI=1S/C23H25N3OS/c1-18-7-9-21(10-8-18)27-16-23-25-20(17-28-23)15-24-12-4-13-26-14-11-19-5-2-3-6-22(19)26/h2-3,5-11,14,17,24H,4,12-13,15-16H2,1H3
InChIKeyGEXXYSCRNGAQQC-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.17
Rot. Bonds9

About 3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine

3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine (PubChem CID 112806723) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine
PubChem CID112806723
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCc1ccc(OCc2nc(CNCCCn3ccc4ccccc43)cs2)cc1
InChIInChI=1S/C23H25N3OS/c1-18-7-9-21(10-8-18)27-16-23-25-20(17-28-23)15-24-12-4-13-26-14-11-19-5-2-3-6-22(19)26/h2-3,5-11,14,17,24H,4,12-13,15-16H2,1H3
InChIKeyGEXXYSCRNGAQQC-UHFFFAOYSA-N
XLogP5.17
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N,N-dimethyl-4-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylamino]butanamide
CID 119129685
3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol
CID 111122709
3-indol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine
CID 43664066
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-naphthalen-2-ylethanamine
CID 112806718
[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanamine;hydrochloride
CID 127501309
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine
CID 86947343
2-[(3-indol-1-ylpropylamino)methyl]phenol
CID 28716078
4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole
CID 78998169
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine
CID 119129675
3-indol-1-yl-N-(1H-pyrazol-5-ylmethyl)propan-1-amine
CID 43662482
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 51535285

Frequently Asked Questions

What is the IUPAC name of 3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine (CID 112806723) is 3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine is Cc1ccc(OCc2nc(CNCCCn3ccc4ccccc43)cs2)cc1.
What is the InChIKey of 3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine?
The InChIKey is GEXXYSCRNGAQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-18-7-9-21(10-8-18)27-16-23-25-20(17-28-23)15-24-12-4-13-26-14-11-19-5-2-3-6-22(19)26/h2-3,5-11,14,17,24H,4,12-13,15-16H2,1H3.
What are the key properties of 3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine?
3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine has a molecular weight of 391.54 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 112806723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).