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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Related Compounds

2-methyl-5-pyridin-3-yl-1,3-benzothiazole
CID 24879647
1-[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-4-methylpiperazin-2-one
CID 146272225
2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole
CID 58480092
1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-N-(oxetan-3-yl)piperidin-4-amine
CID 172595362
6-pyridin-2-yl-2-pyridin-3-yl-[1,3]thiazolo[4,5-c]pyridine
CID 121378342
3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]aniline
CID 82123155
2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole
CID 146171943
5-bromo-2-(3-methylpyrrolidin-1-yl)pyridine
CID 61374335
1-[5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidin-3-amine
CID 56769900
2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706
1-(5-pyridin-3-yl-2-pyridinyl)piperazine;hydrochloride
CID 23133526
6-methyl-4-(3-methylpiperidin-1-yl)-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 71690948

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).