2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole

C20H21N5S — CID 46225336

IUPAC2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCn1c(CN2CCN(c3nc4ccccc4s3)CC2)nc2ccccc21
InChIInChI=1S/C20H21N5S/c1-23-17-8-4-2-6-15(17)21-19(23)14-24-10-12-25(13-11-24)20-22-16-7-3-5-9-18(16)26-20/h2-9H,10-14H2,1H3
InChIKeyKGAWYOXARZIJOP-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.51
Rot. Bonds3

About 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 46225336) has the molecular formula C20H21N5S and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID46225336
Molecular FormulaC20H21N5S
Molecular Weight363.49 g/mol
Exact Mass363.15
IUPAC Name2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCn1c(CN2CCN(c3nc4ccccc4s3)CC2)nc2ccccc21
InChIInChI=1S/C20H21N5S/c1-23-17-8-4-2-6-15(17)21-19(23)14-24-10-12-25(13-11-24)20-22-16-7-3-5-9-18(16)26-20/h2-9H,10-14H2,1H3
InChIKeyKGAWYOXARZIJOP-UHFFFAOYSA-N
XLogP3.51
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 46225336) is 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole is Cn1c(CN2CCN(c3nc4ccccc4s3)CC2)nc2ccccc21.
What is the InChIKey of 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is KGAWYOXARZIJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5S/c1-23-17-8-4-2-6-15(17)21-19(23)14-24-10-12-25(13-11-24)20-22-16-7-3-5-9-18(16)26-20/h2-9H,10-14H2,1H3.
What are the key properties of 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 363.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 46225336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).