3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione

C16H22N2O2S — CID 64881675

IUPAC3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C2CC2)C(=O)N1CCc1ccsc1
InChIInChI=1S/C16H22N2O2S/c1-11-9-14(19)17-16(2,13-3-4-13)15(20)18(11)7-5-12-6-8-21-10-12/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,17,19)
InChIKeyMOBXEECQSDHNRC-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.20
Rot. Bonds4

About 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione

3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione (PubChem CID 64881675) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione
PubChem CID64881675
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C2CC2)C(=O)N1CCc1ccsc1
InChIInChI=1S/C16H22N2O2S/c1-11-9-14(19)17-16(2,13-3-4-13)15(20)18(11)7-5-12-6-8-21-10-12/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,17,19)
InChIKeyMOBXEECQSDHNRC-UHFFFAOYSA-N
XLogP2.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione (CID 64881675) is 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione is CC1CC(=O)NC(C)(C2CC2)C(=O)N1CCc1ccsc1.
What is the InChIKey of 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione?
The InChIKey is MOBXEECQSDHNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11-9-14(19)17-16(2,13-3-4-13)15(20)18(11)7-5-12-6-8-21-10-12/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,17,19).
What are the key properties of 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione?
3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione has a molecular weight of 306.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64881675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).