2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate

C13H18N2O3S — CID 71988147

IUPAC2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1C(=O)OCCN1CCCCCC1=O
InChIInChI=1S/C13H18N2O3S/c1-10-12(19-9-14-10)13(17)18-8-7-15-6-4-2-3-5-11(15)16/h9H,2-8H2,1H3
InChIKeyRWEYACJHEDZWQA-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.01
Rot. Bonds4

About 2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate

2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 71988147) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate
PubChem CID71988147
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1C(=O)OCCN1CCCCCC1=O
InChIInChI=1S/C13H18N2O3S/c1-10-12(19-9-14-10)13(17)18-8-7-15-6-4-2-3-5-11(15)16/h9H,2-8H2,1H3
InChIKeyRWEYACJHEDZWQA-UHFFFAOYSA-N
XLogP2.01
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

prop-2-enyl 4-methyl-1,3-thiazole-5-carboxylate
CID 142704119
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CID 2375129
ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
2-(2-oxopyrrolidin-1-yl)ethyl carbamate
CID 118350046
4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate
CID 86781460
2-(2-oxopyrrolidin-1-yl)ethyl thieno[3,2-b]pyridine-6-carboxylate
CID 71988091
acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
CID 145315243
2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate
CID 86784160
(1-propyltetrazol-5-yl)methyl 4-methyl-1,3-thiazole-5-carboxylate
CID 55769227
2-(2-oxopyrrolidin-1-yl)ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate
CID 75433636
1-(2-phenoxyethyl)azepan-2-one
CID 10513813
3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
CID 91652121

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate (CID 71988147) is 2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate is Cc1ncsc1C(=O)OCCN1CCCCCC1=O.
What is the InChIKey of 2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RWEYACJHEDZWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10-12(19-9-14-10)13(17)18-8-7-15-6-4-2-3-5-11(15)16/h9H,2-8H2,1H3.
What are the key properties of 2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate?
2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71988147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).