[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone

C18H23N3O2S — CID 97250540

IUPAC[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone
SMILESO=C(N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)C1(O)CCSCC1
InChIInChI=1S/C18H23N3O2S/c22-17(18(23)7-10-24-11-8-18)21-9-3-4-13(12-21)16-19-14-5-1-2-6-15(14)20-16/h1-2,5-6,13,23H,3-4,7-12H2,(H,19,20)/t13-/m1/s1
InChIKeyXXJPTYCISGVEPC-CYBMUJFWSA-N
MW345.47 g/mol
LogP2.53
Rot. Bonds2

About [(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone

[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone (PubChem CID 97250540) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is [(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone
PubChem CID97250540
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone
SMILESO=C(N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)C1(O)CCSCC1
InChIInChI=1S/C18H23N3O2S/c22-17(18(23)7-10-24-11-8-18)21-9-3-4-13(12-21)16-19-14-5-1-2-6-15(14)20-16/h1-2,5-6,13,23H,3-4,7-12H2,(H,19,20)/t13-/m1/s1
InChIKeyXXJPTYCISGVEPC-CYBMUJFWSA-N
XLogP2.53
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone
CID 97249647
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
(2S)-2-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 66785121
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 58494516
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110258855
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 70722462
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 110258767

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone?
The IUPAC name of [(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone (CID 97250540) is [(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone.
What is the SMILES notation for [(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone?
The canonical SMILES for [(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone is O=C(N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)C1(O)CCSCC1.
What is the InChIKey of [(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone?
The InChIKey is XXJPTYCISGVEPC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3O2S/c22-17(18(23)7-10-24-11-8-18)21-9-3-4-13(12-21)16-19-14-5-1-2-6-15(14)20-16/h1-2,5-6,13,23H,3-4,7-12H2,(H,19,20)/t13-/m1/s1.
What are the key properties of [(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone?
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone has a molecular weight of 345.47 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone is sourced from PubChem (CID 97250540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).