4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol

C15H21NO2S — CID 62972395

IUPAC4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCC1CN(Cc2sccc2C#CCCO)CCCO1
InChIInChI=1S/C15H21NO2S/c1-13-11-16(7-4-9-18-13)12-15-14(6-10-19-15)5-2-3-8-17/h6,10,13,17H,3-4,7-9,11-12H2,1H3
InChIKeyGFHCFVMXFHKBLY-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.09
Rot. Bonds3

About 4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol

4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol (PubChem CID 62972395) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
PubChem CID62972395
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCC1CN(Cc2sccc2C#CCCO)CCCO1
InChIInChI=1S/C15H21NO2S/c1-13-11-16(7-4-9-18-13)12-15-14(6-10-19-15)5-2-3-8-17/h6,10,13,17H,3-4,7-9,11-12H2,1H3
InChIKeyGFHCFVMXFHKBLY-UHFFFAOYSA-N
XLogP2.09
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
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-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol (CID 62972395) is 4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol is CC1CN(Cc2sccc2C#CCCO)CCCO1.
What is the InChIKey of 4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The InChIKey is GFHCFVMXFHKBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-13-11-16(7-4-9-18-13)12-15-14(6-10-19-15)5-2-3-8-17/h6,10,13,17H,3-4,7-9,11-12H2,1H3.
What are the key properties of 4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol has a molecular weight of 279.41 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 62972395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).