3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione

C11H15N3O2S — CID 64966350

IUPAC3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
SMILESCc1nc(CN2CCC(=O)NC(C)C2=O)cs1
InChIInChI=1S/C11H15N3O2S/c1-7-11(16)14(4-3-10(15)12-7)5-9-6-17-8(2)13-9/h6-7H,3-5H2,1-2H3,(H,12,15)
InChIKeyTUNLJIXLOBEMDF-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.69
Rot. Bonds2

About 3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione

3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 64966350) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
PubChem CID64966350
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
SMILESCc1nc(CN2CCC(=O)NC(C)C2=O)cs1
InChIInChI=1S/C11H15N3O2S/c1-7-11(16)14(4-3-10(15)12-7)5-9-6-17-8(2)13-9/h6-7H,3-5H2,1-2H3,(H,12,15)
InChIKeyTUNLJIXLOBEMDF-UHFFFAOYSA-N
XLogP0.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-2,5-dione
CID 64966457
3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-2,5-dione
CID 64884532
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 60643680
1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64884536
3-tert-butyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-2,5-dione
CID 106045774
3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932817
3-methyl-1-(pyridin-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64881794
ethane;2-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 143966374
(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155845426
2-methyl-4-(piperazin-1-ylmethyl)-1,3-thiazole;dihydrochloride
CID 46735539
1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 114349688
2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18738458

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione (CID 64966350) is 3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione is Cc1nc(CN2CCC(=O)NC(C)C2=O)cs1.
What is the InChIKey of 3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is TUNLJIXLOBEMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7-11(16)14(4-3-10(15)12-7)5-9-6-17-8(2)13-9/h6-7H,3-5H2,1-2H3,(H,12,15).
What are the key properties of 3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione?
3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 253.33 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64966350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).