1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one

C14H18N2O2S — CID 63003632

IUPAC1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(C#CCCO)s2)CCN1
InChIInChI=1S/C14H18N2O2S/c17-10-2-1-3-12-4-5-13(19-12)11-16-8-6-14(18)15-7-9-16/h4-5,17H,2,6-11H2,(H,15,18)
InChIKeyYLRHRFVKHRPUAZ-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.80
Rot. Bonds3

About 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one

1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one (PubChem CID 63003632) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one
PubChem CID63003632
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(C#CCCO)s2)CCN1
InChIInChI=1S/C14H18N2O2S/c17-10-2-1-3-12-4-5-13(19-12)11-16-8-6-14(18)15-7-9-16/h4-5,17H,2,6-11H2,(H,15,18)
InChIKeyYLRHRFVKHRPUAZ-UHFFFAOYSA-N
XLogP0.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one (CID 63003632) is 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccc(C#CCCO)s2)CCN1.
What is the InChIKey of 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one?
The InChIKey is YLRHRFVKHRPUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c17-10-2-1-3-12-4-5-13(19-12)11-16-8-6-14(18)15-7-9-16/h4-5,17H,2,6-11H2,(H,15,18).
What are the key properties of 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one?
1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one has a molecular weight of 278.38 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63003632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).