ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate

C18H22N4O4S — CID 110341987

IUPACethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2sc(COc3cccnc3)nc2C)CC1
InChIInChI=1S/C18H22N4O4S/c1-3-25-18(24)22-9-7-21(8-10-22)17(23)16-13(2)20-15(27-16)12-26-14-5-4-6-19-11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyACMGXYOFVFJVTG-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.34
Rot. Bonds5

About ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 110341987) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID110341987
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Nameethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2sc(COc3cccnc3)nc2C)CC1
InChIInChI=1S/C18H22N4O4S/c1-3-25-18(24)22-9-7-21(8-10-22)17(23)16-13(2)20-15(27-16)12-26-14-5-4-6-19-11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyACMGXYOFVFJVTG-UHFFFAOYSA-N
XLogP2.34
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647717
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[(6-methyl-3-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]methanone
CID 110341784
[4-methyl-2-[(6-methyl-3-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 110341792
N,N-dimethyl-2-[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetamide
CID 43045252
N-[2-(dimethylamino)ethyl]-4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carboxamide
CID 110341948
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 24550779
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 27846772
[4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46440776
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
[4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 112815091
ethyl 4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
CID 42581499
N-(1,3-benzodioxol-5-yl)-4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carboxamide
CID 110342039

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate (CID 110341987) is ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2sc(COc3cccnc3)nc2C)CC1.
What is the InChIKey of ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is ACMGXYOFVFJVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-3-25-18(24)22-9-7-21(8-10-22)17(23)16-13(2)20-15(27-16)12-26-14-5-4-6-19-11-14/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 390.47 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 110341987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).