1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide

C12H18N4O2S — CID 71855098

IUPAC1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCCN(C(N)=O)CC2)s1
InChIInChI=1S/C12H18N4O2S/c1-9-3-4-10(19-9)14-12(18)16-6-2-5-15(7-8-16)11(13)17/h3-4H,2,5-8H2,1H3,(H2,13,17)(H,14,18)
InChIKeyVZNSZZUUHGQIQO-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.67
Rot. Bonds1

About 1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide

1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide (PubChem CID 71855098) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide
PubChem CID71855098
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCCN(C(N)=O)CC2)s1
InChIInChI=1S/C12H18N4O2S/c1-9-3-4-10(19-9)14-12(18)16-6-2-5-15(7-8-16)11(13)17/h3-4H,2,5-8H2,1H3,(H2,13,17)(H,14,18)
InChIKeyVZNSZZUUHGQIQO-UHFFFAOYSA-N
XLogP1.67
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide?
The IUPAC name of 1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide (CID 71855098) is 1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide.
What is the SMILES notation for 1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide?
The canonical SMILES for 1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide is Cc1ccc(NC(=O)N2CCCN(C(N)=O)CC2)s1.
What is the InChIKey of 1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide?
The InChIKey is VZNSZZUUHGQIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-9-3-4-10(19-9)14-12(18)16-6-2-5-15(7-8-16)11(13)17/h3-4H,2,5-8H2,1H3,(H2,13,17)(H,14,18).
What are the key properties of 1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide?
1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide has a molecular weight of 282.37 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide is sourced from PubChem (CID 71855098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).