1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone

C12H18N2OS — CID 6466669

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone
SMILESCN1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C12H18N2OS/c1-13-5-3-6-14(8-7-13)12(15)10-11-4-2-9-16-11/h2,4,9H,3,5-8,10H2,1H3
InChIKeyUEUAQBDGTGXKGQ-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.45
Rot. Bonds2

About 1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone

1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone (PubChem CID 6466669) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone
PubChem CID6466669
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone
SMILESCN1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C12H18N2OS/c1-13-5-3-6-14(8-7-13)12(15)10-11-4-2-9-16-11/h2,4,9H,3,5-8,10H2,1H3
InChIKeyUEUAQBDGTGXKGQ-UHFFFAOYSA-N
XLogP1.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.45
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)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone (CID 6466669) is 1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone is CN1CCCN(C(=O)Cc2cccs2)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone?
The InChIKey is UEUAQBDGTGXKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-13-5-3-6-14(8-7-13)12(15)10-11-4-2-9-16-11/h2,4,9H,3,5-8,10H2,1H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone?
1-(4-methyl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone has a molecular weight of 238.36 g/mol, XLogP of 1.45, 2 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)-2-thiophen-2-ylethanone is sourced from PubChem (CID 6466669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).