[1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone

C28H32FN5OS — CID 71068472

IUPAC[1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(C1CCN(CC2CC=CS2)CC1)N1CCC(n2c(-c3ccccn3)nc3cc(F)ccc32)CC1
InChIInChI=1S/C28H32FN5OS/c29-21-6-7-26-25(18-21)31-27(24-5-1-2-12-30-24)34(26)22-10-15-33(16-11-22)28(35)20-8-13-32(14-9-20)19-23-4-3-17-36-23/h1-3,5-7,12,17-18,20,22-23H,4,8-11,13-16,19H2
InChIKeyYXFSFLNBBKKMCA-UHFFFAOYSA-N
MW505.66 g/mol
LogP5.13
Rot. Bonds5

About [1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone

[1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 71068472) has the molecular formula C28H32FN5OS and a molecular weight of 505.66 g/mol. Its IUPAC name is [1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
PubChem CID71068472
Molecular FormulaC28H32FN5OS
Molecular Weight505.66 g/mol
Exact Mass505.23
IUPAC Name[1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(C1CCN(CC2CC=CS2)CC1)N1CCC(n2c(-c3ccccn3)nc3cc(F)ccc32)CC1
InChIInChI=1S/C28H32FN5OS/c29-21-6-7-26-25(18-21)31-27(24-5-1-2-12-30-24)34(26)22-10-15-33(16-11-22)28(35)20-8-13-32(14-9-20)19-23-4-3-17-36-23/h1-3,5-7,12,17-18,20,22-23H,4,8-11,13-16,19H2
InChIKeyYXFSFLNBBKKMCA-UHFFFAOYSA-N
XLogP5.13
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(thiophen-3-ylmethyl)piperidin-4-yl]methanone
CID 21050324
N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid
CID 21050283
[1-(2,3-dihydrofuran-2-ylmethyl)-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 143495683
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 71068471
[4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 21050345
[1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050205
[1-(furan-2-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 21050183
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050139
[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-methylcyclohexyl)methanone
CID 46081167
[1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 163748655
[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 142820997
[4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 89345523

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone (CID 71068472) is [1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone is O=C(C1CCN(CC2CC=CS2)CC1)N1CCC(n2c(-c3ccccn3)nc3cc(F)ccc32)CC1.
What is the InChIKey of [1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is YXFSFLNBBKKMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5OS/c29-21-6-7-26-25(18-21)31-27(24-5-1-2-12-30-24)34(26)22-10-15-33(16-11-22)28(35)20-8-13-32(14-9-20)19-23-4-3-17-36-23/h1-3,5-7,12,17-18,20,22-23H,4,8-11,13-16,19H2.
What are the key properties of [1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
[1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 505.66 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 71068472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).