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

C14H21N3O2S — CID 115979744

IUPAC3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CC(C)N(Cc2cncs2)C1=O
InChIInChI=1S/C14H21N3O2S/c1-4-9(2)13-14(19)17(7-11-6-15-8-20-11)10(3)5-12(18)16-13/h6,8-10,13H,4-5,7H2,1-3H3,(H,16,18)
InChIKeyRIUCTAZDDQCABJ-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.79
Rot. Bonds4

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

3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 115979744) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID115979744
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CC(C)N(Cc2cncs2)C1=O
InChIInChI=1S/C14H21N3O2S/c1-4-9(2)13-14(19)17(7-11-6-15-8-20-11)10(3)5-12(18)16-13/h6,8-10,13H,4-5,7H2,1-3H3,(H,16,18)
InChIKeyRIUCTAZDDQCABJ-UHFFFAOYSA-N
XLogP1.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione with MolForge

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Related Compounds

7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione
CID 115979748
6-methyl-3-propan-2-yl-1-(1,3-thiazol-5-ylmethyl)piperazine-2,5-dione
CID 112644998
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-propan-2-yl-1,4-diazepane-2,5-dione
CID 64881975
3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione
CID 64883334
3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione
CID 106459146
1-[(5-bromothiophen-2-yl)methyl]-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64882932
6-butan-2-yl-3,3-dimethyl-1-(1,3-thiazol-5-ylmethyl)piperazine-2,5-dione
CID 115979661
3-butan-2-yl-7-methyl-1-(oxolan-3-yl)-1,4-diazepane-2,5-dione
CID 64882943
5-[(5-butan-2-yl-2-cyclopropylpiperazin-1-yl)methyl]-1,3-thiazole
CID 112644908
6,6-diethyl-3-methyl-1-(1,3-thiazol-5-ylmethyl)piperazine-2,5-dione
CID 112645008
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-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione (CID 115979744) is 3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CC(C)N(Cc2cncs2)C1=O.
What is the InChIKey of 3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is RIUCTAZDDQCABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-4-9(2)13-14(19)17(7-11-6-15-8-20-11)10(3)5-12(18)16-13/h6,8-10,13H,4-5,7H2,1-3H3,(H,16,18).
What are the key properties of 3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione?
3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 295.41 g/mol, XLogP of 1.79, 4 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-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 115979744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).