2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole

C26H26N8S — CID 650140

IUPAC2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(CCn2nnnc2C(c2cccnc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C26H26N8S/c1-2-7-20(8-3-1)12-14-34-25(29-30-31-34)24(21-9-6-13-27-19-21)32-15-17-33(18-16-32)26-28-22-10-4-5-11-23(22)35-26/h1-11,13,19,24H,12,14-18H2
InChIKeyUHZJZORNVAHDIO-UHFFFAOYSA-N
MW482.62 g/mol
LogP3.83
Rot. Bonds7

About 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 650140) has the molecular formula C26H26N8S and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID650140
Molecular FormulaC26H26N8S
Molecular Weight482.62 g/mol
Exact Mass482.20
IUPAC Name2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(CCn2nnnc2C(c2cccnc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C26H26N8S/c1-2-7-20(8-3-1)12-14-34-25(29-30-31-34)24(21-9-6-13-27-19-21)32-15-17-33(18-16-32)26-28-22-10-4-5-11-23(22)35-26/h1-11,13,19,24H,12,14-18H2
InChIKeyUHZJZORNVAHDIO-UHFFFAOYSA-N
XLogP3.83
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole (CID 650140) is 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole is c1ccc(CCn2nnnc2C(c2cccnc2)N2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is UHZJZORNVAHDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8S/c1-2-7-20(8-3-1)12-14-34-25(29-30-31-34)24(21-9-6-13-27-19-21)32-15-17-33(18-16-32)26-28-22-10-4-5-11-23(22)35-26/h1-11,13,19,24H,12,14-18H2.
What are the key properties of 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 482.62 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 650140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).