[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate

C15H17N3O3S — CID 11023604

IUPAC[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate
SMILESCCCCCC(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIInChI=1S/C15H17N3O3S/c1-2-3-4-7-12(19)21-11-6-5-8-16-13(11)14(20)18-15-17-9-10-22-15/h5-6,8-10H,2-4,7H2,1H3,(H,17,18,20)
InChIKeyDHOLBFBACGNETG-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.28
Rot. Bonds7

About [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate

[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate (PubChem CID 11023604) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate.

Molecular Properties

Compound Name[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate
PubChem CID11023604
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate
SMILESCCCCCC(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIInChI=1S/C15H17N3O3S/c1-2-3-4-7-12(19)21-11-6-5-8-16-13(11)14(20)18-15-17-9-10-22-15/h5-6,8-10H,2-4,7H2,1H3,(H,17,18,20)
InChIKeyDHOLBFBACGNETG-UHFFFAOYSA-N
XLogP3.28
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate?
The IUPAC name of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate (CID 11023604) is [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate.
What is the SMILES notation for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate?
The canonical SMILES for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate is CCCCCC(=O)Oc1cccnc1C(=O)Nc1nccs1.
What is the InChIKey of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate?
The InChIKey is DHOLBFBACGNETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-2-3-4-7-12(19)21-11-6-5-8-16-13(11)14(20)18-15-17-9-10-22-15/h5-6,8-10H,2-4,7H2,1H3,(H,17,18,20).
What are the key properties of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate?
[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate has a molecular weight of 319.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] hexanoate is sourced from PubChem (CID 11023604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).