2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole

C17H19FN4OS — CID 75410738

IUPAC2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCc1ccc2nc(CO[C@H]3CN(Cc4nccs4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C17H19FN4OS/c1-11-2-3-13-14(6-11)21-16(20-13)10-23-15-8-22(7-12(15)18)9-17-19-4-5-24-17/h2-6,12,15H,7-10H2,1H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyAJLDURMKCKNJDI-DOMZBBRYSA-N
MW346.43 g/mol
LogP3.07
Rot. Bonds5

About 2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole

2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole (PubChem CID 75410738) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole
PubChem CID75410738
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC Name2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCc1ccc2nc(CO[C@H]3CN(Cc4nccs4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C17H19FN4OS/c1-11-2-3-13-14(6-11)21-16(20-13)10-23-15-8-22(7-12(15)18)9-17-19-4-5-24-17/h2-6,12,15H,7-10H2,1H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyAJLDURMKCKNJDI-DOMZBBRYSA-N
XLogP3.07
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole (CID 75410738) is 2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole is Cc1ccc2nc(CO[C@H]3CN(Cc4nccs4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of 2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is AJLDURMKCKNJDI-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H19FN4OS/c1-11-2-3-13-14(6-11)21-16(20-13)10-23-15-8-22(7-12(15)18)9-17-19-4-5-24-17/h2-6,12,15H,7-10H2,1H3,(H,20,21)/t12-,15+/m1/s1.
What are the key properties of 2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole?
2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 346.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 75410738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).