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

C27H27N5O2S — CID 5062711

IUPAC5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccco3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C27H27N5O2S/c1-19-28-27-32(29-19)26(33)25(35-27)24(22-13-8-18-34-22)31-16-14-30(15-17-31)23(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-13,18,23-24,33H,14-17H2,1H3
InChIKeyMOMUBXZLXXYZRJ-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.89
Rot. Bonds6

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

5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 5062711) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID5062711
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccco3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C27H27N5O2S/c1-19-28-27-32(29-19)26(33)25(35-27)24(22-13-8-18-34-22)31-16-14-30(15-17-31)23(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-13,18,23-24,33H,14-17H2,1H3
InChIKeyMOMUBXZLXXYZRJ-UHFFFAOYSA-N
XLogP4.89
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 5062711) is 5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccco3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1.
What is the InChIKey of 5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is MOMUBXZLXXYZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-19-28-27-32(29-19)26(33)25(35-27)24(22-13-8-18-34-22)31-16-14-30(15-17-31)23(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-13,18,23-24,33H,14-17H2,1H3.
What are the key properties of 5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 485.61 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzhydrylpiperazin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 5062711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).