7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine

C28H26N5S+ — CID 6986368

IUPAC7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
SMILESc1ccc(-c2nsc3c(N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)ncnc23)cc1
InChIInChI=1S/C28H25N5S/c1-4-10-21(11-5-1)24-25-27(34-31-24)28(30-20-29-25)33-18-16-32(17-19-33)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,20,26H,16-19H2/p+1
InChIKeyQGHWEVDJWKCICP-UHFFFAOYSA-O
MW464.62 g/mol
LogP4.25
Rot. Bonds5

About 7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine

7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine (PubChem CID 6986368) has the molecular formula C28H26N5S+ and a molecular weight of 464.62 g/mol. Its IUPAC name is 7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
PubChem CID6986368
Molecular FormulaC28H26N5S+
Molecular Weight464.62 g/mol
Exact Mass464.19
IUPAC Name7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
SMILESc1ccc(-c2nsc3c(N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)ncnc23)cc1
InChIInChI=1S/C28H25N5S/c1-4-10-21(11-5-1)24-25-27(34-31-24)28(30-20-29-25)33-18-16-32(17-19-33)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,20,26H,16-19H2/p+1
InChIKeyQGHWEVDJWKCICP-UHFFFAOYSA-O
XLogP4.25
TPSA46.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine (CID 6986368) is 7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine is c1ccc(-c2nsc3c(N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)ncnc23)cc1.
What is the InChIKey of 7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
The InChIKey is QGHWEVDJWKCICP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25N5S/c1-4-10-21(11-5-1)24-25-27(34-31-24)28(30-20-29-25)33-18-16-32(17-19-33)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,20,26H,16-19H2/p+1.
What are the key properties of 7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine has a molecular weight of 464.62 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzhydrylpiperazin-4-ium-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 6986368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).