N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide

C13H18N2O2S — CID 60803675

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide
SMILESCCCCCC(=O)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C13H18N2O2S/c1-2-3-4-8-12(17)15-13-14-10-11(18-13)7-5-6-9-16/h10,16H,2-4,6,8-9H2,1H3,(H,14,15,17)
InChIKeySZQJRGNYJLVFKV-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.40
Rot. Bonds6

About N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide (PubChem CID 60803675) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide
PubChem CID60803675
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide
SMILESCCCCCC(=O)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C13H18N2O2S/c1-2-3-4-8-12(17)15-13-14-10-11(18-13)7-5-6-9-16/h10,16H,2-4,6,8-9H2,1H3,(H,14,15,17)
InChIKeySZQJRGNYJLVFKV-UHFFFAOYSA-N
XLogP2.40
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide (CID 60803675) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide is CCCCCC(=O)Nc1ncc(C#CCCO)s1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide?
The InChIKey is SZQJRGNYJLVFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-2-3-4-8-12(17)15-13-14-10-11(18-13)7-5-6-9-16/h10,16H,2-4,6,8-9H2,1H3,(H,14,15,17).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide has a molecular weight of 266.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]hexanamide is sourced from PubChem (CID 60803675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).