[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone

C25H25N3O2S — CID 44523872

IUPAC[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCCCN1C(=O)c1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1
InChIInChI=1S/C25H25N3O2S/c1-16(29)21-11-4-5-14-28(21)25(30)18-8-6-7-17(15-18)22-12-13-23(31-22)24-26-19-9-2-3-10-20(19)27-24/h2-3,6-10,12-13,15-16,21,29H,4-5,11,14H2,1H3,(H,26,27)
InChIKeyFPACHUNFHLBRSN-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.33
Rot. Bonds4

About [3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone

[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 44523872) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is [3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID44523872
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCCCN1C(=O)c1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1
InChIInChI=1S/C25H25N3O2S/c1-16(29)21-11-4-5-14-28(21)25(30)18-8-6-7-17(15-18)22-12-13-23(31-22)24-26-19-9-2-3-10-20(19)27-24/h2-3,6-10,12-13,15-16,21,29H,4-5,11,14H2,1H3,(H,26,27)
InChIKeyFPACHUNFHLBRSN-UHFFFAOYSA-N
XLogP5.33
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone (CID 44523872) is [3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone is CC(O)C1CCCCN1C(=O)c1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1.
What is the InChIKey of [3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is FPACHUNFHLBRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-16(29)21-11-4-5-14-28(21)25(30)18-8-6-7-17(15-18)22-12-13-23(31-22)24-26-19-9-2-3-10-20(19)27-24/h2-3,6-10,12-13,15-16,21,29H,4-5,11,14H2,1H3,(H,26,27).
What are the key properties of [3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone?
[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 431.56 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 44523872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).