N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide

C25H27N3O2S — CID 16982120

IUPACN-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide
SMILESCc1cccc(OCCCn2c(CCCNC(=O)c3cccs3)nc3ccccc32)c1
InChIInChI=1S/C25H27N3O2S/c1-19-8-4-9-20(18-19)30-16-7-15-28-22-11-3-2-10-21(22)27-24(28)13-5-14-26-25(29)23-12-6-17-31-23/h2-4,6,8-12,17-18H,5,7,13-16H2,1H3,(H,26,29)
InChIKeyBLWWVVPLQYCEFD-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.24
Rot. Bonds10

About N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide

N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide (PubChem CID 16982120) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide
PubChem CID16982120
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide
SMILESCc1cccc(OCCCn2c(CCCNC(=O)c3cccs3)nc3ccccc32)c1
InChIInChI=1S/C25H27N3O2S/c1-19-8-4-9-20(18-19)30-16-7-15-28-22-11-3-2-10-21(22)27-24(28)13-5-14-26-25(29)23-12-6-17-31-23/h2-4,6,8-12,17-18H,5,7,13-16H2,1H3,(H,26,29)
InChIKeyBLWWVVPLQYCEFD-UHFFFAOYSA-N
XLogP5.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide
CID 16982149
N-[2-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 16975675
N-[5-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
CID 16994838
N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]thiophene-2-carboxamide
CID 16982081
2-ethyl-N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]butanamide
CID 16981036
N-[2-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 16975660
N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide
CID 16982084
N-[5-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989356
N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
CID 16986299
N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide
CID 16964479
N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
CID 16994883
N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
CID 16994935

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide (CID 16982120) is N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide is Cc1cccc(OCCCn2c(CCCNC(=O)c3cccs3)nc3ccccc32)c1.
What is the InChIKey of N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide?
The InChIKey is BLWWVVPLQYCEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-19-8-4-9-20(18-19)30-16-7-15-28-22-11-3-2-10-21(22)27-24(28)13-5-14-26-25(29)23-12-6-17-31-23/h2-4,6,8-12,17-18H,5,7,13-16H2,1H3,(H,26,29).
What are the key properties of N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide?
N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 16982120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).