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

C20H29N7OS — CID 3209244

IUPAC2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOCCn1nnnc1C(CC(C)C)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H29N7OS/c1-15(2)14-17(19-22-23-24-27(19)12-13-28-3)25-8-10-26(11-9-25)20-21-16-6-4-5-7-18(16)29-20/h4-7,15,17H,8-14H2,1-3H3
InChIKeyUESDJGGGDJJASK-UHFFFAOYSA-N
MW415.57 g/mol
LogP2.84
Rot. Bonds8

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

2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 3209244) has the molecular formula C20H29N7OS and a molecular weight of 415.57 g/mol. Its IUPAC name is 2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID3209244
Molecular FormulaC20H29N7OS
Molecular Weight415.57 g/mol
Exact Mass415.22
IUPAC Name2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOCCn1nnnc1C(CC(C)C)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H29N7OS/c1-15(2)14-17(19-22-23-24-27(19)12-13-28-3)25-8-10-26(11-9-25)20-21-16-6-4-5-7-18(16)29-20/h4-7,15,17H,8-14H2,1-3H3
InChIKeyUESDJGGGDJJASK-UHFFFAOYSA-N
XLogP2.84
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole (CID 3209244) is 2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole is COCCn1nnnc1C(CC(C)C)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is UESDJGGGDJJASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7OS/c1-15(2)14-17(19-22-23-24-27(19)12-13-28-3)25-8-10-26(11-9-25)20-21-16-6-4-5-7-18(16)29-20/h4-7,15,17H,8-14H2,1-3H3.
What are the key properties of 2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 415.57 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 3209244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).