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

C24H29N7O3S — CID 646125

IUPAC2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOCCn1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H29N7O3S/c1-32-15-14-31-23(26-27-28-31)22(17-8-9-19(33-2)20(16-17)34-3)29-10-12-30(13-11-29)24-25-18-6-4-5-7-21(18)35-24/h4-9,16,22H,10-15H2,1-3H3
InChIKeyPQHZGVWBSPIHSE-UHFFFAOYSA-N
MW495.61 g/mol
LogP2.86
Rot. Bonds9

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

2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 646125) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID646125
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOCCn1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H29N7O3S/c1-32-15-14-31-23(26-27-28-31)22(17-8-9-19(33-2)20(16-17)34-3)29-10-12-30(13-11-29)24-25-18-6-4-5-7-21(18)35-24/h4-9,16,22H,10-15H2,1-3H3
InChIKeyPQHZGVWBSPIHSE-UHFFFAOYSA-N
XLogP2.86
TPSA90.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole (CID 646125) is 2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole is COCCn1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is PQHZGVWBSPIHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-32-15-14-31-23(26-27-28-31)22(17-8-9-19(33-2)20(16-17)34-3)29-10-12-30(13-11-29)24-25-18-6-4-5-7-21(18)35-24/h4-9,16,22H,10-15H2,1-3H3.
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 495.61 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 646125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).