1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one

C13H16N2O2S — CID 63003460

IUPAC1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cc(C#CCO)cs2)CCN1
InChIInChI=1S/C13H16N2O2S/c16-7-1-2-11-8-12(18-10-11)9-15-5-3-13(17)14-4-6-15/h8,10,16H,3-7,9H2,(H,14,17)
InChIKeyMCNVYJZADSQJGC-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.41
Rot. Bonds2

About 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one

1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one (PubChem CID 63003460) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one
PubChem CID63003460
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cc(C#CCO)cs2)CCN1
InChIInChI=1S/C13H16N2O2S/c16-7-1-2-11-8-12(18-10-11)9-15-5-3-13(17)14-4-6-15/h8,10,16H,3-7,9H2,(H,14,17)
InChIKeyMCNVYJZADSQJGC-UHFFFAOYSA-N
XLogP0.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.41
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-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one (CID 63003460) is 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2cc(C#CCO)cs2)CCN1.
What is the InChIKey of 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one?
The InChIKey is MCNVYJZADSQJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-7-1-2-11-8-12(18-10-11)9-15-5-3-13(17)14-4-6-15/h8,10,16H,3-7,9H2,(H,14,17).
What are the key properties of 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one?
1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one has a molecular weight of 264.35 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63003460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).