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

C27H28ClN7O2S — CID 171668081

IUPAC4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride
SMILESCOc1cc(C(c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)ccc1O.Cl
InChIInChI=1S/C27H27N7O2S.ClH/c1-36-23-17-20(11-12-22(23)35)25(26-29-30-31-34(26)18-19-7-3-2-4-8-19)32-13-15-33(16-14-32)27-28-21-9-5-6-10-24(21)37-27;/h2-12,17,25,35H,13-16,18H2,1H3;1H
InChIKeyPXINEZZRUBOLLE-UHFFFAOYSA-N
MW550.09 g/mol
LogP4.38
Rot. Bonds7

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

4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride (PubChem CID 171668081) has the molecular formula C27H28ClN7O2S and a molecular weight of 550.09 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride
PubChem CID171668081
Molecular FormulaC27H28ClN7O2S
Molecular Weight550.09 g/mol
Exact Mass549.17
IUPAC Name4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride
SMILESCOc1cc(C(c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)ccc1O.Cl
InChIInChI=1S/C27H27N7O2S.ClH/c1-36-23-17-20(11-12-22(23)35)25(26-29-30-31-34(26)18-19-7-3-2-4-8-19)32-13-15-33(16-14-32)27-28-21-9-5-6-10-24(21)37-27;/h2-12,17,25,35H,13-16,18H2,1H3;1H
InChIKeyPXINEZZRUBOLLE-UHFFFAOYSA-N
XLogP4.38
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.09
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride
CID 171668083
2-[4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668071
2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1434075
2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668065
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 3201775
2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433997
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 1455826
1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride
CID 171668399
2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 127042724
1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 171668401
2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 3213492

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride (CID 171668081) is 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride is COc1cc(C(c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)ccc1O.Cl.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride?
The InChIKey is PXINEZZRUBOLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S.ClH/c1-36-23-17-20(11-12-22(23)35)25(26-29-30-31-34(26)18-19-7-3-2-4-8-19)32-13-15-33(16-14-32)27-28-21-9-5-6-10-24(21)37-27;/h2-12,17,25,35H,13-16,18H2,1H3;1H.
What are the key properties of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride?
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride has a molecular weight of 550.09 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride is sourced from PubChem (CID 171668081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).