2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole

C22H21N3OS — CID 4846867

IUPAC2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole
SMILESCOc1ccc2nc(C)cc(N3CCCC3c3nc4ccccc4s3)c2c1
InChIInChI=1S/C22H21N3OS/c1-14-12-20(16-13-15(26-2)9-10-17(16)23-14)25-11-5-7-19(25)22-24-18-6-3-4-8-21(18)27-22/h3-4,6,8-10,12-13,19H,5,7,11H2,1-2H3
InChIKeyDVXRUHDGQZVFTR-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.50
Rot. Bonds3

About 2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole

2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole (PubChem CID 4846867) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole
PubChem CID4846867
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole
SMILESCOc1ccc2nc(C)cc(N3CCCC3c3nc4ccccc4s3)c2c1
InChIInChI=1S/C22H21N3OS/c1-14-12-20(16-13-15(26-2)9-10-17(16)23-14)25-11-5-7-19(25)22-24-18-6-3-4-8-21(18)27-22/h3-4,6,8-10,12-13,19H,5,7,11H2,1-2H3
InChIKeyDVXRUHDGQZVFTR-UHFFFAOYSA-N
XLogP5.50
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 18097462
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 55435590
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
CID 9025350
2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 40943313
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553482
(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 31790982
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736
(E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 9235400
4-[2-(chloromethyl)pyrrolidin-1-yl]-2-methylquinoline
CID 55184612

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole (CID 4846867) is 2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole is COc1ccc2nc(C)cc(N3CCCC3c3nc4ccccc4s3)c2c1.
What is the InChIKey of 2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole?
The InChIKey is DVXRUHDGQZVFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-14-12-20(16-13-15(26-2)9-10-17(16)23-14)25-11-5-7-19(25)22-24-18-6-3-4-8-21(18)27-22/h3-4,6,8-10,12-13,19H,5,7,11H2,1-2H3.
What are the key properties of 2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole?
2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole has a molecular weight of 375.50 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-methoxy-2-methylquinolin-4-yl)pyrrolidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 4846867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).