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

C28H31ClN4O2S2 — CID 143910885

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

3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 143910885) has the molecular formula C28H31ClN4O2S2 and a molecular weight of 555.17 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide
• PubChem CID: 143910885
• Molecular Formula: C28H31ClN4O2S2
• Molecular Weight: 555.17 g/mol
• Exact Mass: 554.16
• IUPAC Name: 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide
• SMILES: CSCCN1CCC(c2ccc3ncn(-c4cc(OC(C)c5ccccc5Cl)c(C(N)=O)s4)c3c2)CC1
• InChI: InChI=1S/C28H31ClN4O2S2/c1-18(21-5-3-4-6-22(21)29)35-25-16-26(37-27(25)28(30)34)33-17-31-23-8-7-20(15-24(23)33)19-9-11-32(12-10-19)13-14-36-2/h3-8,15-19H,9-14H2,1-2H3,(H2,30,34)
• InChIKey: XISLOBWYKRLUJI-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 73.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.17
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

The IUPAC name of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide (CID 143910885) is 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide.

What is the SMILES notation for 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

The canonical SMILES for 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide is CSCCN1CCC(c2ccc3ncn(-c4cc(OC(C)c5ccccc5Cl)c(C(N)=O)s4)c3c2)CC1.

What is the InChIKey of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

The InChIKey is XISLOBWYKRLUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2S2/c1-18(21-5-3-4-6-22(21)29)35-25-16-26(37-27(25)28(30)34)33-17-31-23-8-7-20(15-24(23)33)19-9-11-32(12-10-19)13-14-36-2/h3-8,15-19H,9-14H2,1-2H3,(H2,30,34).

What are the key properties of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 555.17 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 143910885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).