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

C16H22N2O2S — CID 64882835

IUPAC3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C2CC2)C(=O)N1CCc1cccs1
InChIInChI=1S/C16H22N2O2S/c1-11-10-14(19)17-16(2,12-5-6-12)15(20)18(11)8-7-13-4-3-9-21-13/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,17,19)
InChIKeyPFXUYELVJNYSPY-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.20
Rot. Bonds4

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

3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione (PubChem CID 64882835) 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-2-ylethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione
PubChem CID64882835
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C2CC2)C(=O)N1CCc1cccs1
InChIInChI=1S/C16H22N2O2S/c1-11-10-14(19)17-16(2,12-5-6-12)15(20)18(11)8-7-13-4-3-9-21-13/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,17,19)
InChIKeyPFXUYELVJNYSPY-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

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

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Related Compounds

3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione
CID 64881675
3-cyclopropyl-7-methyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64884033
3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione
CID 64883612
3-cyclopropyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione
CID 107902490
(5R)-3,5-dimethyl-5-[(3R)-1-(2-thiophen-2-ylethyl)piperidin-3-yl]imidazolidine-2,4-dione
CID 97090041
3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64883454
3,6-dicyclopropyl-1-(2-thiophen-2-ylethyl)piperazine-2,5-dione
CID 64885638
3-cyclopropyl-3,6-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,5-dione
CID 64886515
4-methyl-1-(2-thiophen-2-ylethyl)piperidine-2,6-dione
CID 13455297
(5S)-5-methyl-5-[(3S)-1-(2-thiophen-2-ylethyl)piperidin-3-yl]imidazolidine-2,4-dione
CID 95780872
3-ethyl-3-methyl-6-propyl-1-(2-thiophen-2-ylethyl)piperazine-2,5-dione
CID 64886050
7-methyl-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64882972

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione (CID 64882835) is 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione is CC1CC(=O)NC(C)(C2CC2)C(=O)N1CCc1cccs1.
What is the InChIKey of 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione?
The InChIKey is PFXUYELVJNYSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11-10-14(19)17-16(2,12-5-6-12)15(20)18(11)8-7-13-4-3-9-21-13/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,17,19).
What are the key properties of 3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione?
3-cyclopropyl-3,7-dimethyl-1-(2-thiophen-2-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-2-ylethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).