methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate

C13H18N2O4S — CID 106697593

IUPACmethyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCCOC(C)C2)sc1C(C)=O
InChIInChI=1S/C13H18N2O4S/c1-8-7-15(5-4-6-19-8)13-14-10(12(17)18-3)11(20-13)9(2)16/h8H,4-7H2,1-3H3
InChIKeyKTTYYBDIEREMEP-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.75
Rot. Bonds3

About methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 106697593) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID106697593
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCCOC(C)C2)sc1C(C)=O
InChIInChI=1S/C13H18N2O4S/c1-8-7-15(5-4-6-19-8)13-14-10(12(17)18-3)11(20-13)9(2)16/h8H,4-7H2,1-3H3
InChIKeyKTTYYBDIEREMEP-UHFFFAOYSA-N
XLogP1.75
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697758
methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate
CID 106697820
methyl 5-acetyl-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 106697412
methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 106698135
methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697647
methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate
CID 107460118
5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697125
methyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 78916486
[4-chloro-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazol-5-yl]methanol
CID 80693113
5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697550
5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697602
ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 107377816

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate (CID 106697593) is methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCCOC(C)C2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is KTTYYBDIEREMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-7-15(5-4-6-19-8)13-14-10(12(17)18-3)11(20-13)9(2)16/h8H,4-7H2,1-3H3.
What are the key properties of methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106697593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).