[(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

C20H26FN5OS — CID 10229446

IUPAC[(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)CN1)N1CCSC1
InChIInChI=1S/C20H26FN5OS/c21-14-1-2-16-17(9-14)24-19(23-16)13-3-5-25(6-4-13)15-10-18(22-11-15)20(27)26-7-8-28-12-26/h1-2,9,13,15,18,22H,3-8,10-12H2,(H,23,24)/t15-,18-/m0/s1
InChIKeySOBFOWIBRJPISY-YJBOKZPZSA-N
MW403.53 g/mol
LogP2.14
Rot. Bonds3

About [(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

[(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 10229446) has the molecular formula C20H26FN5OS and a molecular weight of 403.53 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID10229446
Molecular FormulaC20H26FN5OS
Molecular Weight403.53 g/mol
Exact Mass403.18
IUPAC Name[(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)CN1)N1CCSC1
InChIInChI=1S/C20H26FN5OS/c21-14-1-2-16-17(9-14)24-19(23-16)13-3-5-25(6-4-13)15-10-18(22-11-15)20(27)26-7-8-28-12-26/h1-2,9,13,15,18,22H,3-8,10-12H2,(H,23,24)/t15-,18-/m0/s1
InChIKeySOBFOWIBRJPISY-YJBOKZPZSA-N
XLogP2.14
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 10229446) is [(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is O=C([C@@H]1C[C@H](N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is SOBFOWIBRJPISY-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H26FN5OS/c21-14-1-2-16-17(9-14)24-19(23-16)13-3-5-25(6-4-13)15-10-18(22-11-15)20(27)26-7-8-28-12-26/h1-2,9,13,15,18,22H,3-8,10-12H2,(H,23,24)/t15-,18-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 403.53 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 10229446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).