1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one

C14H19N3OS2 — CID 167531734

IUPAC1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one
SMILESCCCCCC(=O)c1csc(-c2csc(CCN)n2)n1
InChIInChI=1S/C14H19N3OS2/c1-2-3-4-5-12(18)10-8-20-14(17-10)11-9-19-13(16-11)6-7-15/h8-9H,2-7,15H2,1H3
InChIKeyYJZHPULKBMRRCF-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.53
Rot. Bonds8

About 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one

1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one (PubChem CID 167531734) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one.

Molecular Properties

Compound Name1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one
PubChem CID167531734
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one
SMILESCCCCCC(=O)c1csc(-c2csc(CCN)n2)n1
InChIInChI=1S/C14H19N3OS2/c1-2-3-4-5-12(18)10-8-20-14(17-10)11-9-19-13(16-11)6-7-15/h8-9H,2-7,15H2,1H3
InChIKeyYJZHPULKBMRRCF-UHFFFAOYSA-N
XLogP3.53
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.53
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one?
The IUPAC name of 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one (CID 167531734) is 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one.
What is the SMILES notation for 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one?
The canonical SMILES for 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one is CCCCCC(=O)c1csc(-c2csc(CCN)n2)n1.
What is the InChIKey of 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one?
The InChIKey is YJZHPULKBMRRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-2-3-4-5-12(18)10-8-20-14(17-10)11-9-19-13(16-11)6-7-15/h8-9H,2-7,15H2,1H3.
What are the key properties of 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one?
1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one has a molecular weight of 309.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one is sourced from PubChem (CID 167531734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).