1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one

C13H20N2OS — CID 39952100

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one
SMILESCN1CCCN(C(=O)CCc2ccsc2)CC1
InChIInChI=1S/C13H20N2OS/c1-14-6-2-7-15(9-8-14)13(16)4-3-12-5-10-17-11-12/h5,10-11H,2-4,6-9H2,1H3
InChIKeyRBPRWGWNXTZKOF-UHFFFAOYSA-N
MW252.38 g/mol
LogP1.84
Rot. Bonds3

About 1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one

1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one (PubChem CID 39952100) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one
PubChem CID39952100
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one
SMILESCN1CCCN(C(=O)CCc2ccsc2)CC1
InChIInChI=1S/C13H20N2OS/c1-14-6-2-7-15(9-8-14)13(16)4-3-12-5-10-17-11-12/h5,10-11H,2-4,6-9H2,1H3
InChIKeyRBPRWGWNXTZKOF-UHFFFAOYSA-N
XLogP1.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one (CID 39952100) is 1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one is CN1CCCN(C(=O)CCc2ccsc2)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one?
The InChIKey is RBPRWGWNXTZKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-14-6-2-7-15(9-8-14)13(16)4-3-12-5-10-17-11-12/h5,10-11H,2-4,6-9H2,1H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one?
1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one has a molecular weight of 252.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 39952100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).