2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole

C26H25N7S — CID 644467

IUPAC2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(Cn2nnnc2C(c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C26H25N7S/c1-3-9-20(10-4-1)19-33-25(28-29-30-33)24(21-11-5-2-6-12-21)31-15-17-32(18-16-31)26-27-22-13-7-8-14-23(22)34-26/h1-14,24H,15-19H2
InChIKeyHYERSUVLJHMFMW-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.24
Rot. Bonds6

About 2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 644467) has the molecular formula C26H25N7S and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID644467
Molecular FormulaC26H25N7S
Molecular Weight467.60 g/mol
Exact Mass467.19
IUPAC Name2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(Cn2nnnc2C(c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C26H25N7S/c1-3-9-20(10-4-1)19-33-25(28-29-30-33)24(21-11-5-2-6-12-21)31-15-17-32(18-16-31)26-27-22-13-7-8-14-23(22)34-26/h1-14,24H,15-19H2
InChIKeyHYERSUVLJHMFMW-UHFFFAOYSA-N
XLogP4.24
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole (CID 644467) is 2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole is c1ccc(Cn2nnnc2C(c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is HYERSUVLJHMFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7S/c1-3-9-20(10-4-1)19-33-25(28-29-30-33)24(21-11-5-2-6-12-21)31-15-17-32(18-16-31)26-27-22-13-7-8-14-23(22)34-26/h1-14,24H,15-19H2.
What are the key properties of 2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 467.60 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 644467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).