5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine

C25H29N3OS — CID 140995182

IUPAC5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine
SMILESCc1cc(N2CCC[C@H]2COc2ccc(CC3CNCS3)cc2)nc2ccccc12
InChIInChI=1S/C25H29N3OS/c1-18-13-25(27-24-7-3-2-6-23(18)24)28-12-4-5-20(28)16-29-21-10-8-19(9-11-21)14-22-15-26-17-30-22/h2-3,6-11,13,20,22,26H,4-5,12,14-17H2,1H3/t20-,22?/m0/s1
InChIKeyYAUMJPKFUAQAKV-AIBWNMTMSA-N
MW419.59 g/mol
LogP4.80
Rot. Bonds6

About 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine

5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine (PubChem CID 140995182) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine.

Molecular Properties

Compound Name5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine
PubChem CID140995182
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine
SMILESCc1cc(N2CCC[C@H]2COc2ccc(CC3CNCS3)cc2)nc2ccccc12
InChIInChI=1S/C25H29N3OS/c1-18-13-25(27-24-7-3-2-6-23(18)24)28-12-4-5-20(28)16-29-21-10-8-19(9-11-21)14-22-15-26-17-30-22/h2-3,6-11,13,20,22,26H,4-5,12,14-17H2,1H3/t20-,22?/m0/s1
InChIKeyYAUMJPKFUAQAKV-AIBWNMTMSA-N
XLogP4.80
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine?
The IUPAC name of 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine (CID 140995182) is 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine.
What is the SMILES notation for 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine?
The canonical SMILES for 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine is Cc1cc(N2CCC[C@H]2COc2ccc(CC3CNCS3)cc2)nc2ccccc12.
What is the InChIKey of 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine?
The InChIKey is YAUMJPKFUAQAKV-AIBWNMTMSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-18-13-25(27-24-7-3-2-6-23(18)24)28-12-4-5-20(28)16-29-21-10-8-19(9-11-21)14-22-15-26-17-30-22/h2-3,6-11,13,20,22,26H,4-5,12,14-17H2,1H3/t20-,22?/m0/s1.
What are the key properties of 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine?
5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine has a molecular weight of 419.59 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine is sourced from PubChem (CID 140995182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).