[(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

C20H27FN6OS — CID 67506705

IUPAC[(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESCn1c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)nc2cc(F)ccc21
InChIInChI=1S/C20H27FN6OS/c1-24-18-3-2-14(21)10-16(18)23-20(24)26-6-4-25(5-7-26)15-11-17(22-12-15)19(28)27-8-9-29-13-27/h2-3,10,15,17,22H,4-9,11-13H2,1H3/t15-,17-/m0/s1
InChIKeyLQWYCWPADYIIHR-RDJZCZTQSA-N
MW418.54 g/mol
LogP1.10
Rot. Bonds3

About [(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

[(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 67506705) has the molecular formula C20H27FN6OS and a molecular weight of 418.54 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID67506705
Molecular FormulaC20H27FN6OS
Molecular Weight418.54 g/mol
Exact Mass418.20
IUPAC Name[(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESCn1c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)nc2cc(F)ccc21
InChIInChI=1S/C20H27FN6OS/c1-24-18-3-2-14(21)10-16(18)23-20(24)26-6-4-25(5-7-26)15-11-17(22-12-15)19(28)27-8-9-29-13-27/h2-3,10,15,17,22H,4-9,11-13H2,1H3/t15-,17-/m0/s1
InChIKeyLQWYCWPADYIIHR-RDJZCZTQSA-N
XLogP1.10
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 67506705) is [(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is Cn1c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)nc2cc(F)ccc21.
What is the InChIKey of [(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is LQWYCWPADYIIHR-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H27FN6OS/c1-24-18-3-2-14(21)10-16(18)23-20(24)26-6-4-25(5-7-26)15-11-17(22-12-15)19(28)27-8-9-29-13-27/h2-3,10,15,17,22H,4-9,11-13H2,1H3/t15-,17-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 418.54 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 67506705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).