ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate

C14H23N3O2S — CID 103486045

IUPACethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(N2CCCN(C)CC2)n1
InChIInChI=1S/C14H23N3O2S/c1-3-19-13(18)6-5-12-11-20-14(15-12)17-8-4-7-16(2)9-10-17/h11H,3-10H2,1-2H3
InChIKeyMXYIRBASWHXJPZ-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.78
Rot. Bonds5

About ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate

ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate (PubChem CID 103486045) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate
PubChem CID103486045
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Nameethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(N2CCCN(C)CC2)n1
InChIInChI=1S/C14H23N3O2S/c1-3-19-13(18)6-5-12-11-20-14(15-12)17-8-4-7-16(2)9-10-17/h11H,3-10H2,1-2H3
InChIKeyMXYIRBASWHXJPZ-UHFFFAOYSA-N
XLogP1.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103486208
ethyl 3-[2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103487842
ethyl 3-[2-(3-ethoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103487203
ethyl 3-[2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103487545
ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574155
ethyl 3-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoate
CID 103487542
methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 107040319
ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103487795
ethyl 3-[2-[2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-yl]propanoate
CID 103488250
methyl 3-[2-(4-ethoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 107040083
2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568075
methyl 3-[2-[4-(methoxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate
CID 107040390

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate (CID 103486045) is ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate is CCOC(=O)CCc1csc(N2CCCN(C)CC2)n1.
What is the InChIKey of ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is MXYIRBASWHXJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-19-13(18)6-5-12-11-20-14(15-12)17-8-4-7-16(2)9-10-17/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 297.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103486045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).