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

C13H16N2O2S — CID 65366257

IUPAC4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-one
SMILESO=C1CN(Cc2cc(C#CCO)cs2)CCCN1
InChIInChI=1S/C13H16N2O2S/c16-6-1-3-11-7-12(18-10-11)8-15-5-2-4-14-13(17)9-15/h7,10,16H,2,4-6,8-9H2,(H,14,17)
InChIKeyMZWRSCRXUIFDEG-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.41
Rot. Bonds2

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

4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-one (PubChem CID 65366257) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-one
PubChem CID65366257
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-one
SMILESO=C1CN(Cc2cc(C#CCO)cs2)CCCN1
InChIInChI=1S/C13H16N2O2S/c16-6-1-3-11-7-12(18-10-11)8-15-5-2-4-14-13(17)9-15/h7,10,16H,2,4-6,8-9H2,(H,14,17)
InChIKeyMZWRSCRXUIFDEG-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 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-one (CID 65366257) is 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-one is O=C1CN(Cc2cc(C#CCO)cs2)CCCN1.
What is the InChIKey of 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-one?
The InChIKey is MZWRSCRXUIFDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-6-1-3-11-7-12(18-10-11)8-15-5-2-4-14-13(17)9-15/h7,10,16H,2,4-6,8-9H2,(H,14,17).
What are the key properties of 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-one?
4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-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 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).