7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione

C15H22N2O2S — CID 64883170

IUPAC7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CC(C)N(Cc2ccsc2)C1=O
InChIInChI=1S/C15H22N2O2S/c1-10(2)6-13-15(19)17(8-12-4-5-20-9-12)11(3)7-14(18)16-13/h4-5,9-11,13H,6-8H2,1-3H3,(H,16,18)
InChIKeyNGYXUGVPWSNCLK-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.40
Rot. Bonds4

About 7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione

7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 64883170) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID64883170
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CC(C)N(Cc2ccsc2)C1=O
InChIInChI=1S/C15H22N2O2S/c1-10(2)6-13-15(19)17(8-12-4-5-20-9-12)11(3)7-14(18)16-13/h4-5,9-11,13H,6-8H2,1-3H3,(H,16,18)
InChIKeyNGYXUGVPWSNCLK-UHFFFAOYSA-N
XLogP2.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione (CID 64883170) is 7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione is CC(C)CC1NC(=O)CC(C)N(Cc2ccsc2)C1=O.
What is the InChIKey of 7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is NGYXUGVPWSNCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-10(2)6-13-15(19)17(8-12-4-5-20-9-12)11(3)7-14(18)16-13/h4-5,9-11,13H,6-8H2,1-3H3,(H,16,18).
What are the key properties of 7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione?
7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 294.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).