2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride

C27H28ClN7OS — CID 6603322

IUPAC2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCOc1ccccc1C(c1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1.Cl
InChIInChI=1S/C27H27N7OS.ClH/c1-35-23-13-7-5-11-21(23)25(26-29-30-31-34(26)19-20-9-3-2-4-10-20)32-15-17-33(18-16-32)27-28-22-12-6-8-14-24(22)36-27;/h2-14,25H,15-19H2,1H3;1H
InChIKeyYQBVNKIKJOBKLY-UHFFFAOYSA-N
MW534.09 g/mol
LogP4.67
Rot. Bonds7

About 2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride

2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride (PubChem CID 6603322) has the molecular formula C27H28ClN7OS and a molecular weight of 534.09 g/mol. Its IUPAC name is 2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
PubChem CID6603322
Molecular FormulaC27H28ClN7OS
Molecular Weight534.09 g/mol
Exact Mass533.18
IUPAC Name2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCOc1ccccc1C(c1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1.Cl
InChIInChI=1S/C27H27N7OS.ClH/c1-35-23-13-7-5-11-21(23)25(26-29-30-31-34(26)19-20-9-3-2-4-10-20)32-15-17-33(18-16-32)27-28-22-12-6-8-14-24(22)36-27;/h2-14,25H,15-19H2,1H3;1H
InChIKeyYQBVNKIKJOBKLY-UHFFFAOYSA-N
XLogP4.67
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.09
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride (CID 6603322) is 2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride is COc1ccccc1C(c1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1.Cl.
What is the InChIKey of 2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The InChIKey is YQBVNKIKJOBKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7OS.ClH/c1-35-23-13-7-5-11-21(23)25(26-29-30-31-34(26)19-20-9-3-2-4-10-20)32-15-17-33(18-16-32)27-28-22-12-6-8-14-24(22)36-27;/h2-14,25H,15-19H2,1H3;1H.
What are the key properties of 2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride has a molecular weight of 534.09 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 6603322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).