3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide

C26H27ClN4O2S — CID 70942595

IUPAC3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESCC(Oc1cc(-n2cnc3ccc(CC4CCNCC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C26H27ClN4O2S/c1-16(19-4-2-3-5-20(19)27)33-23-14-24(34-25(23)26(28)32)31-15-30-21-7-6-18(13-22(21)31)12-17-8-10-29-11-9-17/h2-7,13-17,29H,8-12H2,1H3,(H2,28,32)
InChIKeyVLGFPPHMGJARKH-UHFFFAOYSA-N
MW495.05 g/mol
LogP5.52
Rot. Bonds7

About 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide

3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 70942595) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID70942595
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC Name3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESCC(Oc1cc(-n2cnc3ccc(CC4CCNCC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C26H27ClN4O2S/c1-16(19-4-2-3-5-20(19)27)33-23-14-24(34-25(23)26(28)32)31-15-30-21-7-6-18(13-22(21)31)12-17-8-10-29-11-9-17/h2-7,13-17,29H,8-12H2,1H3,(H2,28,32)
InChIKeyVLGFPPHMGJARKH-UHFFFAOYSA-N
XLogP5.52
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide (CID 70942595) is 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide is CC(Oc1cc(-n2cnc3ccc(CC4CCNCC4)cc32)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is VLGFPPHMGJARKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-16(19-4-2-3-5-20(19)27)33-23-14-24(34-25(23)26(28)32)31-15-30-21-7-6-18(13-22(21)31)12-17-8-10-29-11-9-17/h2-7,13-17,29H,8-12H2,1H3,(H2,28,32).
What are the key properties of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide?
3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 495.05 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 70942595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).