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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Related Compounds

5-(6-((4-Methyl-1-piperazinyl)methyl)-1H-benzimidazol-1-yl)-3-((1R)-1-(2-(trifluoromethyl)phenyl)ethoxy)-2-thiophenecarboxamide
CID 15983966
5-(5,6-Bis(methyloxy)-1H-benzimidazol-1-YL)-3-((1-(2-chlorophenyl)ethyl)oxy)-2-thiophenecarboxamide
CID 11957417
GW843682X
CID 9826308
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(6-methoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
CID 25263118
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-{6-[(2S)-2,3-dihydroxypropoxy]-1H-1,3-benzodiazol-1-yl}thiophene-2-carboxamide
CID 25263120
5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethoxy)phenyl]methoxy}thiophene-2-carboxamide
CID 9983158
5-(6-methoxy-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxamide
CID 10253033
3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
CID 10254917
5-(1H-Benzimidazol-1-yl)-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide
CID 10409707
3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
CID 11743086
5-[6-(4-Piperidinyloxy)-1H-benzimidazol-1-yl]-3-({(1R)-1-[2-(trifluoromethyl)phenyl]ethyl}oxy)-2-thiophenecarboxamide
CID 16050921
5-{6-[(1-Methylpiperidin-4-Yl)oxy]-1h-Benzimidazol-1-Yl}-3-{(1r)-1-[2-(Trifluoromethyl)phenyl]ethoxy}thiophene-2-Carboxamide
CID 16050925

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).