5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C25H29N5O3S — CID 4997938

IUPAC5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C25H29N5O3S/c1-17-26-25-30(27-17)24(31)23(34-25)22(19-9-10-20(32-2)21(15-19)33-3)29-13-11-28(12-14-29)16-18-7-5-4-6-8-18/h4-10,15,22,31H,11-14,16H2,1-3H3
InChIKeyCBOKKGOQVGRUGH-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.73
Rot. Bonds7

About 5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 4997938) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID4997938
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C25H29N5O3S/c1-17-26-25-30(27-17)24(31)23(34-25)22(19-9-10-20(32-2)21(15-19)33-3)29-13-11-28(12-14-29)16-18-7-5-4-6-8-18/h4-10,15,22,31H,11-14,16H2,1-3H3
InChIKeyCBOKKGOQVGRUGH-UHFFFAOYSA-N
XLogP3.73
TPSA75.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 4997938) is 5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of 5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is CBOKKGOQVGRUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-17-26-25-30(27-17)24(31)23(34-25)22(19-9-10-20(32-2)21(15-19)33-3)29-13-11-28(12-14-29)16-18-7-5-4-6-8-18/h4-10,15,22,31H,11-14,16H2,1-3H3.
What are the key properties of 5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 479.61 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 4997938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).