3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione

C14H26N2O4S — CID 64883334

IUPAC3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CC(C)N(CCCS(C)(=O)=O)C1=O
InChIInChI=1S/C14H26N2O4S/c1-5-10(2)13-14(18)16(7-6-8-21(4,19)20)11(3)9-12(17)15-13/h10-11,13H,5-9H2,1-4H3,(H,15,17)
InChIKeyWAIQBACUAOMFJC-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.57
Rot. Bonds6

About 3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione

3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione (PubChem CID 64883334) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione
PubChem CID64883334
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CC(C)N(CCCS(C)(=O)=O)C1=O
InChIInChI=1S/C14H26N2O4S/c1-5-10(2)13-14(18)16(7-6-8-21(4,19)20)11(3)9-12(17)15-13/h10-11,13H,5-9H2,1-4H3,(H,15,17)
InChIKeyWAIQBACUAOMFJC-UHFFFAOYSA-N
XLogP0.57
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
CID 64883336
3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione
CID 106459146
5-butan-2-yl-3-(3-methylsulfonylpropyl)imidazolidin-4-one
CID 83248371
3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione
CID 64881975
3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione
CID 115979744
3-butan-2-yl-1-methylpiperazine-2,5-dione
CID 64880533
3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione
CID 106733586
3-butan-2-yl-7-methyl-1-(oxolan-3-yl)-1,4-diazepane-2,5-dione
CID 64882943
1-decyl-3,7-dimethyl-1,4-diazepane-2,5-dione
CID 64882753
1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione
CID 64883007
3-butan-2-yl-1-pentylpiperazine-2,5-dione
CID 64881502
2-(2-methylpropyl)-3-(3-methylsulfonylpropyl)-5-propan-2-ylimidazolidin-4-one
CID 83245286

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione (CID 64883334) is 3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CC(C)N(CCCS(C)(=O)=O)C1=O.
What is the InChIKey of 3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione?
The InChIKey is WAIQBACUAOMFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-5-10(2)13-14(18)16(7-6-8-21(4,19)20)11(3)9-12(17)15-13/h10-11,13H,5-9H2,1-4H3,(H,15,17).
What are the key properties of 3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione?
3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione has a molecular weight of 318.44 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).