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

C21H24N7OS+ — CID 7130398

IUPAC2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(Cn2nnnc2C[NH+]2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C21H23N7OS/c1-29-17-8-6-16(7-9-17)14-28-20(23-24-25-28)15-26-10-12-27(13-11-26)21-22-18-4-2-3-5-19(18)30-21/h2-9H,10-15H2,1H3/p+1
InChIKeyPXHLSPYXWMBLSX-UHFFFAOYSA-O
MW422.54 g/mol
LogP1.24
Rot. Bonds6

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

2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole (PubChem CID 7130398) has the molecular formula C21H24N7OS+ and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole
PubChem CID7130398
Molecular FormulaC21H24N7OS+
Molecular Weight422.54 g/mol
Exact Mass422.18
IUPAC Name2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(Cn2nnnc2C[NH+]2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C21H23N7OS/c1-29-17-8-6-16(7-9-17)14-28-20(23-24-25-28)15-26-10-12-27(13-11-26)21-22-18-4-2-3-5-19(18)30-21/h2-9H,10-15H2,1H3/p+1
InChIKeyPXHLSPYXWMBLSX-UHFFFAOYSA-O
XLogP1.24
TPSA73.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

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-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1434075
2-[4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668071
2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668065
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7389520
2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 1455826
(3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 41270698
2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 3209440
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride
CID 171668081
2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
CID 90601897
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole (CID 7130398) is 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole is COc1ccc(Cn2nnnc2C[NH+]2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole?
The InChIKey is PXHLSPYXWMBLSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N7OS/c1-29-17-8-6-16(7-9-17)14-28-20(23-24-25-28)15-26-10-12-27(13-11-26)21-22-18-4-2-3-5-19(18)30-21/h2-9H,10-15H2,1H3/p+1.
What are the key properties of 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole?
2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole has a molecular weight of 422.54 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 7130398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).