3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate

C13H17N3O4S2 — CID 126720027

IUPAC3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCOc1ccc(-c2ncc(CN)s2)nc1
InChIInChI=1S/C13H17N3O4S2/c1-22(17,18)20-6-2-5-19-10-3-4-12(15-8-10)13-16-9-11(7-14)21-13/h3-4,8-9H,2,5-7,14H2,1H3
InChIKeyOBJMTLUZNGJBSG-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.41
Rot. Bonds8

About 3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate

3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate (PubChem CID 126720027) has the molecular formula C13H17N3O4S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate.

Molecular Properties

Compound Name3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate
PubChem CID126720027
Molecular FormulaC13H17N3O4S2
Molecular Weight343.43 g/mol
Exact Mass343.07
IUPAC Name3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCOc1ccc(-c2ncc(CN)s2)nc1
InChIInChI=1S/C13H17N3O4S2/c1-22(17,18)20-6-2-5-19-10-3-4-12(15-8-10)13-16-9-11(7-14)21-13/h3-4,8-9H,2,5-7,14H2,1H3
InChIKeyOBJMTLUZNGJBSG-UHFFFAOYSA-N
XLogP1.41
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate?
The IUPAC name of 3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate (CID 126720027) is 3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate.
What is the SMILES notation for 3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate?
The canonical SMILES for 3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate is CS(=O)(=O)OCCCOc1ccc(-c2ncc(CN)s2)nc1.
What is the InChIKey of 3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate?
The InChIKey is OBJMTLUZNGJBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S2/c1-22(17,18)20-6-2-5-19-10-3-4-12(15-8-10)13-16-9-11(7-14)21-13/h3-4,8-9H,2,5-7,14H2,1H3.
What are the key properties of 3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate?
3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate has a molecular weight of 343.43 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate is sourced from PubChem (CID 126720027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).