2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol

C13H18N4O2S — CID 106311959

IUPAC2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol
SMILESNc1nsc(NCCCOCCO)c1-c1ccncc1
InChIInChI=1S/C13H18N4O2S/c14-12-11(10-2-5-15-6-3-10)13(20-17-12)16-4-1-8-19-9-7-18/h2-3,5-6,16,18H,1,4,7-9H2,(H2,14,17)
InChIKeyPAYZEHBKIVSKAE-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.60
Rot. Bonds8

About 2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol

2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol (PubChem CID 106311959) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol
PubChem CID106311959
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol
SMILESNc1nsc(NCCCOCCO)c1-c1ccncc1
InChIInChI=1S/C13H18N4O2S/c14-12-11(10-2-5-15-6-3-10)13(20-17-12)16-4-1-8-19-9-7-18/h2-3,5-6,16,18H,1,4,7-9H2,(H2,14,17)
InChIKeyPAYZEHBKIVSKAE-UHFFFAOYSA-N
XLogP1.60
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol?
The IUPAC name of 2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol (CID 106311959) is 2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol is Nc1nsc(NCCCOCCO)c1-c1ccncc1.
What is the InChIKey of 2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol?
The InChIKey is PAYZEHBKIVSKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c14-12-11(10-2-5-15-6-3-10)13(20-17-12)16-4-1-8-19-9-7-18/h2-3,5-6,16,18H,1,4,7-9H2,(H2,14,17).
What are the key properties of 2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol?
2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol has a molecular weight of 294.38 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol is sourced from PubChem (CID 106311959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).