2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole

C22H20N4S — CID 146420544

IUPAC2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole
SMILESCC1CCN(c2ccc(-c3nc4cc(-c5cccnc5)ccc4s3)cn2)C1
InChIInChI=1S/C22H20N4S/c1-15-8-10-26(14-15)21-7-5-18(13-24-21)22-25-19-11-16(4-6-20(19)27-22)17-3-2-9-23-12-17/h2-7,9,11-13,15H,8,10,14H2,1H3
InChIKeyAOGHIJQUGYIBOH-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.27
Rot. Bonds3

About 2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole

2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole (PubChem CID 146420544) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole
PubChem CID146420544
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole
SMILESCC1CCN(c2ccc(-c3nc4cc(-c5cccnc5)ccc4s3)cn2)C1
InChIInChI=1S/C22H20N4S/c1-15-8-10-26(14-15)21-7-5-18(13-24-21)22-25-19-11-16(4-6-20(19)27-22)17-3-2-9-23-12-17/h2-7,9,11-13,15H,8,10,14H2,1H3
InChIKeyAOGHIJQUGYIBOH-UHFFFAOYSA-N
XLogP5.27
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole?
The IUPAC name of 2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole (CID 146420544) is 2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole?
The canonical SMILES for 2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole is CC1CCN(c2ccc(-c3nc4cc(-c5cccnc5)ccc4s3)cn2)C1.
What is the InChIKey of 2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole?
The InChIKey is AOGHIJQUGYIBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S/c1-15-8-10-26(14-15)21-7-5-18(13-24-21)22-25-19-11-16(4-6-20(19)27-22)17-3-2-9-23-12-17/h2-7,9,11-13,15H,8,10,14H2,1H3.
What are the key properties of 2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole?
2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole has a molecular weight of 372.50 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole is sourced from PubChem (CID 146420544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).