[(2S,4S)-4-(4-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

C21H27N5OS — CID 66560524

IUPAC[(2S,4S)-4-(4-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nccc4ccccc34)CC2)CN1)N1CCSC1
InChIInChI=1S/C21H27N5OS/c27-21(26-11-12-28-15-26)19-13-17(14-23-19)24-7-9-25(10-8-24)20-18-4-2-1-3-16(18)5-6-22-20/h1-6,17,19,23H,7-15H2/t17-,19-/m0/s1
InChIKeySPCPLKKMSDUWTB-HKUYNNGSSA-N
MW397.55 g/mol
LogP1.62
Rot. Bonds3

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

[(2S,4S)-4-(4-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 66560524) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is [(2S,4S)-4-(4-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-(4-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID66560524
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name[(2S,4S)-4-(4-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nccc4ccccc34)CC2)CN1)N1CCSC1
InChIInChI=1S/C21H27N5OS/c27-21(26-11-12-28-15-26)19-13-17(14-23-19)24-7-9-25(10-8-24)20-18-4-2-1-3-16(18)5-6-22-20/h1-6,17,19,23H,7-15H2/t17-,19-/m0/s1
InChIKeySPCPLKKMSDUWTB-HKUYNNGSSA-N
XLogP1.62
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 51.62
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-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-(4-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 66560524) is [(2S,4S)-4-(4-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-(4-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-(4-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is O=C([C@@H]1C[C@H](N2CCN(c3nccc4ccccc34)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-(4-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is SPCPLKKMSDUWTB-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H27N5OS/c27-21(26-11-12-28-15-26)19-13-17(14-23-19)24-7-9-25(10-8-24)20-18-4-2-1-3-16(18)5-6-22-20/h1-6,17,19,23H,7-15H2/t17-,19-/m0/s1.
What are the key properties of [(2S,4S)-4-(4-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-(4-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 397.55 g/mol, XLogP of 1.62, 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-isoquinolin-1-ylpiperazin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 66560524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).