N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide

C26H29N3O2S — CID 16982149

IUPACN-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide
SMILESCc1cccc(OCCCCn2c(CCCNC(=O)c3cccs3)nc3ccccc32)c1
InChIInChI=1S/C26H29N3O2S/c1-20-9-6-10-21(19-20)31-17-5-4-16-29-23-12-3-2-11-22(23)28-25(29)14-7-15-27-26(30)24-13-8-18-32-24/h2-3,6,8-13,18-19H,4-5,7,14-17H2,1H3,(H,27,30)
InChIKeyRKQWWJZJGKNORP-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.63
Rot. Bonds11

About N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide

N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide (PubChem CID 16982149) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide
PubChem CID16982149
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC NameN-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide
SMILESCc1cccc(OCCCCn2c(CCCNC(=O)c3cccs3)nc3ccccc32)c1
InChIInChI=1S/C26H29N3O2S/c1-20-9-6-10-21(19-20)31-17-5-4-16-29-23-12-3-2-11-22(23)28-25(29)14-7-15-27-26(30)24-13-8-18-32-24/h2-3,6,8-13,18-19H,4-5,7,14-17H2,1H3,(H,27,30)
InChIKeyRKQWWJZJGKNORP-UHFFFAOYSA-N
XLogP5.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.63
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-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide
CID 16982120
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
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
2-ethyl-N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide
CID 16981065
N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide
CID 16982084
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-dodecylbenzimidazol-2-yl)propyl]thiophene-2-carboxamide
CID 16982052
N-[5-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989356

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide (CID 16982149) is N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide is Cc1cccc(OCCCCn2c(CCCNC(=O)c3cccs3)nc3ccccc32)c1.
What is the InChIKey of N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide?
The InChIKey is RKQWWJZJGKNORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-20-9-6-10-21(19-20)31-17-5-4-16-29-23-12-3-2-11-22(23)28-25(29)14-7-15-27-26(30)24-13-8-18-32-24/h2-3,6,8-13,18-19H,4-5,7,14-17H2,1H3,(H,27,30).
What are the key properties of N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide?
N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 16982149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).