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

C13H17N3OS2 — CID 115632903

IUPAC3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
SMILESCS(=O)CCCNCc1csc(-c2ccccn2)n1
InChIInChI=1S/C13H17N3OS2/c1-19(17)8-4-6-14-9-11-10-18-13(16-11)12-5-2-3-7-15-12/h2-3,5,7,10,14H,4,6,8-9H2,1H3
InChIKeyQGOMAJFFRPOFKX-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.06
Rot. Bonds7

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

3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine (PubChem CID 115632903) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
PubChem CID115632903
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
SMILESCS(=O)CCCNCc1csc(-c2ccccn2)n1
InChIInChI=1S/C13H17N3OS2/c1-19(17)8-4-6-14-9-11-10-18-13(16-11)12-5-2-3-7-15-12/h2-3,5,7,10,14H,4,6,8-9H2,1H3
InChIKeyQGOMAJFFRPOFKX-UHFFFAOYSA-N
XLogP2.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]octan-1-amine
CID 78921085
N'-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine
CID 60893739
N'-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 55025320
4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]butanamide
CID 60863942
5-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]pentan-1-ol
CID 107302977
2-methylsulfonyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 47267496
2-methoxy-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 43234329
3-butoxy-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
CID 115576823
3-propan-2-yloxy-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
CID 43234375
N'-methyl-N'-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine
CID 119126486
N-propan-2-yl-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]propanamide
CID 115582676
2-[2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]ethoxy]ethanol
CID 43234376

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine (CID 115632903) is 3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine is CS(=O)CCCNCc1csc(-c2ccccn2)n1.
What is the InChIKey of 3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The InChIKey is QGOMAJFFRPOFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-19(17)8-4-6-14-9-11-10-18-13(16-11)12-5-2-3-7-15-12/h2-3,5,7,10,14H,4,6,8-9H2,1H3.
What are the key properties of 3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine has a molecular weight of 295.43 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 115632903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).