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

C23H28ClN7O3S — CID 171668083

IUPAC4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride
SMILESCOCCn1nnnc1C(c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1.Cl
InChIInChI=1S/C23H27N7O3S.ClH/c1-32-14-13-30-22(25-26-27-30)21(16-7-8-18(31)19(15-16)33-2)28-9-11-29(12-10-28)23-24-17-5-3-4-6-20(17)34-23;/h3-8,15,21,31H,9-14H2,1-2H3;1H
InChIKeyMVIVPGAAOYTJNG-UHFFFAOYSA-N
MW518.04 g/mol
LogP2.98
Rot. Bonds8

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

4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride (PubChem CID 171668083) has the molecular formula C23H28ClN7O3S and a molecular weight of 518.04 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride
PubChem CID171668083
Molecular FormulaC23H28ClN7O3S
Molecular Weight518.04 g/mol
Exact Mass517.17
IUPAC Name4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride
SMILESCOCCn1nnnc1C(c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1.Cl
InChIInChI=1S/C23H27N7O3S.ClH/c1-32-14-13-30-22(25-26-27-30)21(16-7-8-18(31)19(15-16)33-2)28-9-11-29(12-10-28)23-24-17-5-3-4-6-20(17)34-23;/h3-8,15,21,31H,9-14H2,1-2H3;1H
InChIKeyMVIVPGAAOYTJNG-UHFFFAOYSA-N
XLogP2.98
TPSA101.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride
CID 171668081
2-[4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 655073
2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668065
2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433997
2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 3209440
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-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 3213492
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 3201775
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
CID 3209273
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 3209327
1-[(R)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 7388443

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride (CID 171668083) is 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride is COCCn1nnnc1C(c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1.Cl.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride?
The InChIKey is MVIVPGAAOYTJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S.ClH/c1-32-14-13-30-22(25-26-27-30)21(16-7-8-18(31)19(15-16)33-2)28-9-11-29(12-10-28)23-24-17-5-3-4-6-20(17)34-23;/h3-8,15,21,31H,9-14H2,1-2H3;1H.
What are the key properties of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride?
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride has a molecular weight of 518.04 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride is sourced from PubChem (CID 171668083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).