5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide

C26H26Cl2N4O3S — CID 68573994

IUPAC5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide
SMILESCC(Oc1cc(-n2cnc3ccc(Cl)cc32)sc1C(N)=O)c1cccc(OC2CCN(C)CC2)c1Cl
InChIInChI=1S/C26H26Cl2N4O3S/c1-15(18-4-3-5-21(24(18)28)35-17-8-10-31(2)11-9-17)34-22-13-23(36-25(22)26(29)33)32-14-30-19-7-6-16(27)12-20(19)32/h3-7,12-15,17H,8-11H2,1-2H3,(H2,29,33)
InChIKeyABEDNJIEIADWBB-UHFFFAOYSA-N
MW545.49 g/mol
LogP6.11
Rot. Bonds7

About 5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide

5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide (PubChem CID 68573994) has the molecular formula C26H26Cl2N4O3S and a molecular weight of 545.49 g/mol. Its IUPAC name is 5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide
PubChem CID68573994
Molecular FormulaC26H26Cl2N4O3S
Molecular Weight545.49 g/mol
Exact Mass544.11
IUPAC Name5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide
SMILESCC(Oc1cc(-n2cnc3ccc(Cl)cc32)sc1C(N)=O)c1cccc(OC2CCN(C)CC2)c1Cl
InChIInChI=1S/C26H26Cl2N4O3S/c1-15(18-4-3-5-21(24(18)28)35-17-8-10-31(2)11-9-17)34-22-13-23(36-25(22)26(29)33)32-14-30-19-7-6-16(27)12-20(19)32/h3-7,12-15,17H,8-11H2,1-2H3,(H2,29,33)
InChIKeyABEDNJIEIADWBB-UHFFFAOYSA-N
XLogP6.11
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide?
The IUPAC name of 5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide (CID 68573994) is 5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide.
What is the SMILES notation for 5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide?
The canonical SMILES for 5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide is CC(Oc1cc(-n2cnc3ccc(Cl)cc32)sc1C(N)=O)c1cccc(OC2CCN(C)CC2)c1Cl.
What is the InChIKey of 5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide?
The InChIKey is ABEDNJIEIADWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O3S/c1-15(18-4-3-5-21(24(18)28)35-17-8-10-31(2)11-9-17)34-22-13-23(36-25(22)26(29)33)32-14-30-19-7-6-16(27)12-20(19)32/h3-7,12-15,17H,8-11H2,1-2H3,(H2,29,33).
What are the key properties of 5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide?
5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide has a molecular weight of 545.49 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chlorobenzimidazol-1-yl)-3-[1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 68573994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).