2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine

C17H22N2OS — CID 82154582

IUPAC2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
SMILESCc1ccc(OCCCc2nc3c(s2)CNCC3)cc1C
InChIInChI=1S/C17H22N2OS/c1-12-5-6-14(10-13(12)2)20-9-3-4-17-19-15-7-8-18-11-16(15)21-17/h5-6,10,18H,3-4,7-9,11H2,1-2H3
InChIKeyMLZIHZWXYUCGCR-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.42
Rot. Bonds5

About 2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine

2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine (PubChem CID 82154582) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
PubChem CID82154582
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
SMILESCc1ccc(OCCCc2nc3c(s2)CNCC3)cc1C
InChIInChI=1S/C17H22N2OS/c1-12-5-6-14(10-13(12)2)20-9-3-4-17-19-15-7-8-18-11-16(15)21-17/h5-6,10,18H,3-4,7-9,11H2,1-2H3
InChIKeyMLZIHZWXYUCGCR-UHFFFAOYSA-N
XLogP3.42
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-dimethylphenoxy)ethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 82154594
2-[2-(3-propan-2-ylphenoxy)ethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 82154607
2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154135
2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 94760737
4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole
CID 43320166
2-[(5-ethyl-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 82154625
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
[2-[2-(3,4-dimethylphenoxy)ethyl]-4-propyl-1,3-thiazol-5-yl]methanol
CID 82432524
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
2-[2-(3,4-dimethylphenoxy)ethyl]-1,3-thiazole
CID 173195232
2-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 62549460
2-(methylsulfanylmethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 62693672

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
The IUPAC name of 2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine (CID 82154582) is 2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine.
What is the SMILES notation for 2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
The canonical SMILES for 2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine is Cc1ccc(OCCCc2nc3c(s2)CNCC3)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
The InChIKey is MLZIHZWXYUCGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-12-5-6-14(10-13(12)2)20-9-3-4-17-19-15-7-8-18-11-16(15)21-17/h5-6,10,18H,3-4,7-9,11H2,1-2H3.
What are the key properties of 2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine has a molecular weight of 302.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenoxy)propyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine is sourced from PubChem (CID 82154582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).