ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate

C12H17N3O3S — CID 102887594

IUPACethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCCN(C)C(=O)C2)n1
InChIInChI=1S/C12H17N3O3S/c1-3-18-11(17)9-8-19-12(13-9)15-6-4-5-14(2)10(16)7-15/h8H,3-7H2,1-2H3
InChIKeyUUXBONPKDJMYOF-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.99
Rot. Bonds3

About ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 102887594) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID102887594
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Nameethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCCN(C)C(=O)C2)n1
InChIInChI=1S/C12H17N3O3S/c1-3-18-11(17)9-8-19-12(13-9)15-6-4-5-14(2)10(16)7-15/h8H,3-7H2,1-2H3
InChIKeyUUXBONPKDJMYOF-UHFFFAOYSA-N
XLogP0.99
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80569559
ethyl 2-(4-methylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 112732132
ethyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 80569012
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylate
CID 80569291
ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 122476822
ethyl 2-[(3R)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 90291460
ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate
CID 80569082
ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate
CID 80569525
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
ethyl 2-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxylate
CID 17038813
ethyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate (CID 102887594) is ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCCN(C)C(=O)C2)n1.
What is the InChIKey of ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is UUXBONPKDJMYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-18-11(17)9-8-19-12(13-9)15-6-4-5-14(2)10(16)7-15/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 102887594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).