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

C28H30ClN7OS — CID 171668065

IUPAC2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCOc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1.Cl
InChIInChI=1S/C28H29N7OS.ClH/c1-36-23-13-11-22(12-14-23)26(27-30-31-32-35(27)16-15-21-7-3-2-4-8-21)33-17-19-34(20-18-33)28-29-24-9-5-6-10-25(24)37-28;/h2-14,26H,15-20H2,1H3;1H
InChIKeyOOOKXISOLAIJGB-UHFFFAOYSA-N
MW548.12 g/mol
LogP4.87
Rot. Bonds8

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

2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride (PubChem CID 171668065) has the molecular formula C28H30ClN7OS and a molecular weight of 548.12 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
PubChem CID171668065
Molecular FormulaC28H30ClN7OS
Molecular Weight548.12 g/mol
Exact Mass547.19
IUPAC Name2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCOc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1.Cl
InChIInChI=1S/C28H29N7OS.ClH/c1-36-23-13-11-22(12-14-23)26(27-30-31-32-35(27)16-15-21-7-3-2-4-8-21)33-17-19-34(20-18-33)28-29-24-9-5-6-10-25(24)37-28;/h2-14,26H,15-20H2,1H3;1H
InChIKeyOOOKXISOLAIJGB-UHFFFAOYSA-N
XLogP4.87
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.12
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433997
1-[(R)-(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1449129
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
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
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride
CID 171668081
2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1434075
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-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 655073
2-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 3201650
2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 127042724

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride (CID 171668065) is 2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride is COc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1.Cl.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The InChIKey is OOOKXISOLAIJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS.ClH/c1-36-23-13-11-22(12-14-23)26(27-30-31-32-35(27)16-15-21-7-3-2-4-8-21)33-17-19-34(20-18-33)28-29-24-9-5-6-10-25(24)37-28;/h2-14,26H,15-20H2,1H3;1H.
What are the key properties of 2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride has a molecular weight of 548.12 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 171668065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).