2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole

C21H26N4OS — CID 69317835

IUPAC2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(N4CCN(C(C)(C)C)CC4)nc3)sc2c1
InChIInChI=1S/C21H26N4OS/c1-21(2,3)25-11-9-24(10-12-25)19-8-5-15(14-22-19)20-23-17-7-6-16(26-4)13-18(17)27-20/h5-8,13-14H,9-12H2,1-4H3
InChIKeyXLFZQPPJJVNNNP-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.29
Rot. Bonds3

About 2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole

2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole (PubChem CID 69317835) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole
PubChem CID69317835
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(N4CCN(C(C)(C)C)CC4)nc3)sc2c1
InChIInChI=1S/C21H26N4OS/c1-21(2,3)25-11-9-24(10-12-25)19-8-5-15(14-22-19)20-23-17-7-6-16(26-4)13-18(17)27-20/h5-8,13-14H,9-12H2,1-4H3
InChIKeyXLFZQPPJJVNNNP-UHFFFAOYSA-N
XLogP4.29
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole (CID 69317835) is 2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole is COc1ccc2nc(-c3ccc(N4CCN(C(C)(C)C)CC4)nc3)sc2c1.
What is the InChIKey of 2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The InChIKey is XLFZQPPJJVNNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-21(2,3)25-11-9-24(10-12-25)19-8-5-15(14-22-19)20-23-17-7-6-16(26-4)13-18(17)27-20/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of 2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole has a molecular weight of 382.53 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 69317835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).