3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline

C17H17N3OS — CID 94778254

IUPAC3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline
SMILESNc1cccc(OCCCc2nc(-c3ccccn3)cs2)c1
InChIInChI=1S/C17H17N3OS/c18-13-5-3-6-14(11-13)21-10-4-8-17-20-16(12-22-17)15-7-1-2-9-19-15/h1-3,5-7,9,11-12H,4,8,10,18H2
InChIKeyYCSLQVCEHXLFHO-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.80
Rot. Bonds6

About 3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline

3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline (PubChem CID 94778254) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline.

Molecular Properties

Compound Name3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline
PubChem CID94778254
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline
SMILESNc1cccc(OCCCc2nc(-c3ccccn3)cs2)c1
InChIInChI=1S/C17H17N3OS/c18-13-5-3-6-14(11-13)21-10-4-8-17-20-16(12-22-17)15-7-1-2-9-19-15/h1-3,5-7,9,11-12H,4,8,10,18H2
InChIKeyYCSLQVCEHXLFHO-UHFFFAOYSA-N
XLogP3.80
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]ethoxy]aniline
CID 82163148
3-(4-pyridin-2-yl-1,3-thiazol-2-yl)aniline
CID 7148715
3-[2-[3-(2-methylphenoxy)propyl]-1,3-thiazol-4-yl]aniline
CID 82154267
2-(methoxymethyl)-4-pyridin-2-yl-1,3-thiazole
CID 116969991
3-methoxy-N-[2-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethyl]benzamide
CID 110317530
3-ethoxy-N-[2-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 82102961
6-fluoro-N-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)butyl]pyrimidin-4-amine
CID 126840181
1-(4-aminophenyl)-2-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanone
CID 82067010
N-[2-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethyl]pentan-1-amine
CID 82102804
ethyl 2-oxo-2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)methylamino]acetate
CID 110317930
3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline
CID 94760676
2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid
CID 116965801

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline?
The IUPAC name of 3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline (CID 94778254) is 3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline.
What is the SMILES notation for 3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline?
The canonical SMILES for 3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline is Nc1cccc(OCCCc2nc(-c3ccccn3)cs2)c1.
What is the InChIKey of 3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline?
The InChIKey is YCSLQVCEHXLFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c18-13-5-3-6-14(11-13)21-10-4-8-17-20-16(12-22-17)15-7-1-2-9-19-15/h1-3,5-7,9,11-12H,4,8,10,18H2.
What are the key properties of 3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline?
3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline has a molecular weight of 311.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propoxy]aniline is sourced from PubChem (CID 94778254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).