[(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

C22H29N5OS — CID 66560612

IUPAC[(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESCc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c2ccccc2n1
InChIInChI=1S/C22H29N5OS/c1-16-12-21(18-4-2-3-5-19(18)24-16)26-8-6-25(7-9-26)17-13-20(23-14-17)22(28)27-10-11-29-15-27/h2-5,12,17,20,23H,6-11,13-15H2,1H3/t17-,20-/m0/s1
InChIKeyAPAWGWWWJOBFNB-PXNSSMCTSA-N
MW411.58 g/mol
LogP1.93
Rot. Bonds3

About [(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

[(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 66560612) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID66560612
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name[(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESCc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c2ccccc2n1
InChIInChI=1S/C22H29N5OS/c1-16-12-21(18-4-2-3-5-19(18)24-16)26-8-6-25(7-9-26)17-13-20(23-14-17)22(28)27-10-11-29-15-27/h2-5,12,17,20,23H,6-11,13-15H2,1H3/t17-,20-/m0/s1
InChIKeyAPAWGWWWJOBFNB-PXNSSMCTSA-N
XLogP1.93
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 66560612) is [(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c2ccccc2n1.
What is the InChIKey of [(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is APAWGWWWJOBFNB-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-16-12-21(18-4-2-3-5-19(18)24-16)26-8-6-25(7-9-26)17-13-20(23-14-17)22(28)27-10-11-29-15-27/h2-5,12,17,20,23H,6-11,13-15H2,1H3/t17-,20-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 411.58 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 66560612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).