5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H29N5O2S — CID 4168761

IUPAC5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccc(C(C)C)cc3)N3CCN(CCO)CC3)c(O)n2n1
InChIInChI=1S/C21H29N5O2S/c1-14(2)16-4-6-17(7-5-16)18(25-10-8-24(9-11-25)12-13-27)19-20(28)26-21(29-19)22-15(3)23-26/h4-7,14,18,27-28H,8-13H2,1-3H3
InChIKeySKHYJQWLTDTBFK-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.63
Rot. Bonds6

About 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 4168761) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID4168761
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccc(C(C)C)cc3)N3CCN(CCO)CC3)c(O)n2n1
InChIInChI=1S/C21H29N5O2S/c1-14(2)16-4-6-17(7-5-16)18(25-10-8-24(9-11-25)12-13-27)19-20(28)26-21(29-19)22-15(3)23-26/h4-7,14,18,27-28H,8-13H2,1-3H3
InChIKeySKHYJQWLTDTBFK-UHFFFAOYSA-N
XLogP2.63
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 4168761) is 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccc(C(C)C)cc3)N3CCN(CCO)CC3)c(O)n2n1.
What is the InChIKey of 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is SKHYJQWLTDTBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-14(2)16-4-6-17(7-5-16)18(25-10-8-24(9-11-25)12-13-27)19-20(28)26-21(29-19)22-15(3)23-26/h4-7,14,18,27-28H,8-13H2,1-3H3.
What are the key properties of 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 415.56 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 4168761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).