ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate

C22H29N5O3S — CID 4289384

IUPACethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(C(C)C)cc2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C22H29N5O3S/c1-5-30-22(29)26-12-10-25(11-13-26)18(17-8-6-16(7-9-17)14(2)3)19-20(28)27-21(31-19)23-15(4)24-27/h6-9,14,18,28H,5,10-13H2,1-4H3
InChIKeyQVPQZNOBNQEQRG-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.79
Rot. Bonds5

About ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 4289384) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID4289384
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Nameethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(C(C)C)cc2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C22H29N5O3S/c1-5-30-22(29)26-12-10-25(11-13-26)18(17-8-6-16(7-9-17)14(2)3)19-20(28)27-21(31-19)23-15(4)24-27/h6-9,14,18,28H,5,10-13H2,1-4H3
InChIKeyQVPQZNOBNQEQRG-UHFFFAOYSA-N
XLogP3.79
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate (CID 4289384) is ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccc(C(C)C)cc2)c2sc3nc(C)nn3c2O)CC1.
What is the InChIKey of ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is QVPQZNOBNQEQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-5-30-22(29)26-12-10-25(11-13-26)18(17-8-6-16(7-9-17)14(2)3)19-20(28)27-21(31-19)23-15(4)24-27/h6-9,14,18,28H,5,10-13H2,1-4H3.
What are the key properties of ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 4289384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).