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

C21H27N3O6S — CID 42581984

IUPACethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2sc(-c3cc(OC)c(OC)c(OC)c3)nc2C)CC1
InChIInChI=1S/C21H27N3O6S/c1-6-30-21(26)24-9-7-23(8-10-24)20(25)18-13(2)22-19(31-18)14-11-15(27-3)17(29-5)16(12-14)28-4/h11-12H,6-10H2,1-5H3
InChIKeyGISMLRBRRRIRGH-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.06
Rot. Bonds6

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

ethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 42581984) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID42581984
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Nameethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2sc(-c3cc(OC)c(OC)c(OC)c3)nc2C)CC1
InChIInChI=1S/C21H27N3O6S/c1-6-30-21(26)24-9-7-23(8-10-24)20(25)18-13(2)22-19(31-18)14-11-15(27-3)17(29-5)16(12-14)28-4/h11-12H,6-10H2,1-5H3
InChIKeyGISMLRBRRRIRGH-UHFFFAOYSA-N
XLogP3.06
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate (CID 42581984) is ethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2sc(-c3cc(OC)c(OC)c(OC)c3)nc2C)CC1.
What is the InChIKey of ethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is GISMLRBRRRIRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-6-30-21(26)24-9-7-23(8-10-24)20(25)18-13(2)22-19(31-18)14-11-15(27-3)17(29-5)16(12-14)28-4/h11-12H,6-10H2,1-5H3.
What are the key properties of ethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42581984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).