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

C21H26BrN5OS — CID 67507386

IUPAC[(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncc(Br)c4ccccc34)CC2)CN1)N1CCSC1
InChIInChI=1S/C21H26BrN5OS/c22-18-13-24-20(17-4-2-1-3-16(17)18)26-7-5-25(6-8-26)15-11-19(23-12-15)21(28)27-9-10-29-14-27/h1-4,13,15,19,23H,5-12,14H2/t15-,19-/m0/s1
InChIKeyGBCMFZCRAAZQRX-KXBFYZLASA-N
MW476.44 g/mol
LogP2.38
Rot. Bonds3

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

[(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 67507386) has the molecular formula C21H26BrN5OS and a molecular weight of 476.44 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID67507386
Molecular FormulaC21H26BrN5OS
Molecular Weight476.44 g/mol
Exact Mass475.10
IUPAC Name[(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncc(Br)c4ccccc34)CC2)CN1)N1CCSC1
InChIInChI=1S/C21H26BrN5OS/c22-18-13-24-20(17-4-2-1-3-16(17)18)26-7-5-25(6-8-26)15-11-19(23-12-15)21(28)27-9-10-29-14-27/h1-4,13,15,19,23H,5-12,14H2/t15-,19-/m0/s1
InChIKeyGBCMFZCRAAZQRX-KXBFYZLASA-N
XLogP2.38
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 52.38
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-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 67507386) is [(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is O=C([C@@H]1C[C@H](N2CCN(c3ncc(Br)c4ccccc34)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is GBCMFZCRAAZQRX-KXBFYZLASA-N. The full InChI is InChI=1S/C21H26BrN5OS/c22-18-13-24-20(17-4-2-1-3-16(17)18)26-7-5-25(6-8-26)15-11-19(23-12-15)21(28)27-9-10-29-14-27/h1-4,13,15,19,23H,5-12,14H2/t15-,19-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 476.44 g/mol, XLogP of 2.38, 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-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 67507386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).