tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate

C20H25N5O3S — CID 91823106

IUPACtert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2sc3ncnn3c2O)CC1
InChIInChI=1S/C20H25N5O3S/c1-20(2,3)28-19(27)24-11-9-23(10-12-24)15(14-7-5-4-6-8-14)16-17(26)25-18(29-16)21-13-22-25/h4-8,13,15,26H,9-12H2,1-3H3
InChIKeyPPKPDIBBZJEQEC-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate

tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate (PubChem CID 91823106) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate
PubChem CID91823106
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Nametert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2sc3ncnn3c2O)CC1
InChIInChI=1S/C20H25N5O3S/c1-20(2,3)28-19(27)24-11-9-23(10-12-24)15(14-7-5-4-6-8-14)16-17(26)25-18(29-16)21-13-22-25/h4-8,13,15,26H,9-12H2,1-3H3
InChIKeyPPKPDIBBZJEQEC-UHFFFAOYSA-N
XLogP3.14
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4092559
5-[(R)-(4-hydroxypiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148864
5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4620190
5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98369897
5-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3438022
5-[(R)-(4-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2049660
5-[azepan-1-yl-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382141
5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2144931
5-[(4-ethylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4280249
1-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-yloxyphenyl)methyl]piperidin-4-one
CID 110381883
5-[[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4070091
tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate
CID 126455554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate (CID 91823106) is tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2sc3ncnn3c2O)CC1.
What is the InChIKey of tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate?
The InChIKey is PPKPDIBBZJEQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-20(2,3)28-19(27)24-11-9-23(10-12-24)15(14-7-5-4-6-8-14)16-17(26)25-18(29-16)21-13-22-25/h4-8,13,15,26H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate?
tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91823106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).