3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide

C25H27ClN4O3S — CID 25263121

IUPAC3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(OCCCN(C)C)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C25H27ClN4O3S/c1-16(18-7-4-5-8-19(18)26)33-22-14-23(34-24(22)25(27)31)30-15-28-20-10-9-17(13-21(20)30)32-12-6-11-29(2)3/h4-5,7-10,13-16H,6,11-12H2,1-3H3,(H2,27,31)/t16-/m1/s1
InChIKeyMOSNATYSIYEVTF-MRXNPFEDSA-N
MW499.04 g/mol
LogP5.31
Rot. Bonds10

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 25263121) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID25263121
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(OCCCN(C)C)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C25H27ClN4O3S/c1-16(18-7-4-5-8-19(18)26)33-22-14-23(34-24(22)25(27)31)30-15-28-20-10-9-17(13-21(20)30)32-12-6-11-29(2)3/h4-5,7-10,13-16H,6,11-12H2,1-3H3,(H2,27,31)/t16-/m1/s1
InChIKeyMOSNATYSIYEVTF-MRXNPFEDSA-N
XLogP5.31
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide (CID 25263121) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3ccc(OCCCN(C)C)cc32)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is MOSNATYSIYEVTF-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-16(18-7-4-5-8-19(18)26)33-22-14-23(34-24(22)25(27)31)30-15-28-20-10-9-17(13-21(20)30)32-12-6-11-29(2)3/h4-5,7-10,13-16H,6,11-12H2,1-3H3,(H2,27,31)/t16-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide?
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 499.04 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 25263121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).