(4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone

C27H28N4O2S — CID 127052154

IUPAC(4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)N5CCC(O)CC5)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C27H28N4O2S/c1-29-23-8-3-2-7-22(23)28-26(29)18-5-4-6-20(15-18)31-14-11-24-19(17-31)16-25(34-24)27(33)30-12-9-21(32)10-13-30/h2-8,15-16,21,32H,9-14,17H2,1H3
InChIKeyQTHVPVJHEXVRQA-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.46
Rot. Bonds3

About (4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone

(4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone (PubChem CID 127052154) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
PubChem CID127052154
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name(4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)N5CCC(O)CC5)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C27H28N4O2S/c1-29-23-8-3-2-7-22(23)28-26(29)18-5-4-6-20(15-18)31-14-11-24-19(17-31)16-25(34-24)27(33)30-12-9-21(32)10-13-30/h2-8,15-16,21,32H,9-14,17H2,1H3
InChIKeyQTHVPVJHEXVRQA-UHFFFAOYSA-N
XLogP4.46
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone (CID 127052154) is (4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone is Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCC(O)CC5)cc4C3)c2)nc2ccccc21.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?
The InChIKey is QTHVPVJHEXVRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-29-23-8-3-2-7-22(23)28-26(29)18-5-4-6-20(15-18)31-14-11-24-19(17-31)16-25(34-24)27(33)30-12-9-21(32)10-13-30/h2-8,15-16,21,32H,9-14,17H2,1H3.
What are the key properties of (4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?
(4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone has a molecular weight of 472.61 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone is sourced from PubChem (CID 127052154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).