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

C15H25N3O2S — CID 116526809

IUPACethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCN(C(C)CC)CC2)sc1C
InChIInChI=1S/C15H25N3O2S/c1-5-11(3)17-7-9-18(10-8-17)15-16-13(12(4)21-15)14(19)20-6-2/h11H,5-10H2,1-4H3
InChIKeyCDSVCUKTJJIXGC-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.55
Rot. Bonds5

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

ethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 116526809) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID116526809
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nameethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCN(C(C)CC)CC2)sc1C
InChIInChI=1S/C15H25N3O2S/c1-5-11(3)17-7-9-18(10-8-17)15-16-13(12(4)21-15)14(19)20-6-2/h11H,5-10H2,1-4H3
InChIKeyCDSVCUKTJJIXGC-UHFFFAOYSA-N
XLogP2.55
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-methyl-2-(4-propylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526449
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 107226706
ethyl 5-methyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526878
1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 55116728
ethyl 5-chloro-2-piperidin-1-yl-1,3-thiazole-4-carboxylate
CID 97035612
ethyl 5-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526769
2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62775464
ethyl 5-methyl-2-(2-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526883
methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113307228
ethyl 5-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-4-carboxylate
CID 102887589
ethyl 2-(2-aminobutyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527183
ethyl 5-methyl-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 116526729

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 116526809) is ethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCN(C(C)CC)CC2)sc1C.
What is the InChIKey of ethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is CDSVCUKTJJIXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-5-11(3)17-7-9-18(10-8-17)15-16-13(12(4)21-15)14(19)20-6-2/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116526809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).