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

C21H23N7OS — CID 1429350

IUPAC2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(Cn2nnnc2CN2CCN(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
InChIKeyPXHLSPYXWMBLSX-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.66
Rot. Bonds6

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

2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 1429350) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID1429350
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(Cn2nnnc2CN2CCN(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
InChIKeyPXHLSPYXWMBLSX-UHFFFAOYSA-N
XLogP2.66
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole (CID 1429350) is 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole is COc1ccc(Cn2nnnc2CN2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is PXHLSPYXWMBLSX-UHFFFAOYSA-N. 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.
What are the key properties of 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 421.53 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 1429350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).