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

C23H27N7O3S — CID 3201820

IUPAC4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol
SMILESCOCCn1nnnc1C(c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N7O3S/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
InChIKeyCQHHNIDHZYOPFH-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.56
Rot. Bonds8

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

4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol (PubChem CID 3201820) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 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.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol
PubChem CID3201820
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol
SMILESCOCCn1nnnc1C(c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N7O3S/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
InChIKeyCQHHNIDHZYOPFH-UHFFFAOYSA-N
XLogP2.56
TPSA101.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol (CID 3201820) is 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol.
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?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol is COCCn1nnnc1C(c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol?
The InChIKey is CQHHNIDHZYOPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/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.
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?
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol has a molecular weight of 481.58 g/mol, XLogP of 2.56, 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 is sourced from PubChem (CID 3201820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).