3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide

C25H26N4OS — CID 163197060

IUPAC3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide
SMILESCCn1nc(-c2cccc(C(=O)NCCCCc3ccccc3)c2)c(-c2cccs2)n1
InChIInChI=1S/C25H26N4OS/c1-2-29-27-23(24(28-29)22-15-9-17-31-22)20-13-8-14-21(18-20)25(30)26-16-7-6-12-19-10-4-3-5-11-19/h3-5,8-11,13-15,17-18H,2,6-7,12,16H2,1H3,(H,26,30)
InChIKeyJDKISJXKBOHTOJ-UHFFFAOYSA-N
MW430.58 g/mol
LogP5.45
Rot. Bonds9

About 3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide

3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide (PubChem CID 163197060) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide
PubChem CID163197060
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide
SMILESCCn1nc(-c2cccc(C(=O)NCCCCc3ccccc3)c2)c(-c2cccs2)n1
InChIInChI=1S/C25H26N4OS/c1-2-29-27-23(24(28-29)22-15-9-17-31-22)20-13-8-14-21(18-20)25(30)26-16-7-6-12-19-10-4-3-5-11-19/h3-5,8-11,13-15,17-18H,2,6-7,12,16H2,1H3,(H,26,30)
InChIKeyJDKISJXKBOHTOJ-UHFFFAOYSA-N
XLogP5.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.45
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

3-[1-(3-amino-3-oxopropyl)-3,5-dimethyl-1H-pyrazol-4-yl]-N-(2-thienylmethyl)benzamide
CID 118770690
N-[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide
CID 57826765
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide
CID 57826787
N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide
CID 57826872
N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide
CID 57826885
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide
CID 67066153
N-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide
CID 71072640
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide
CID 71072669
N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide
CID 71072730
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide
CID 77220159
N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-4-(4-fluorophenyl)-5-methylthiophene-2-carboxamide
CID 138000684
N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide
CID 147818285

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide (CID 163197060) is 3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide is CCn1nc(-c2cccc(C(=O)NCCCCc3ccccc3)c2)c(-c2cccs2)n1.
What is the InChIKey of 3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide?
The InChIKey is JDKISJXKBOHTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-2-29-27-23(24(28-29)22-15-9-17-31-22)20-13-8-14-21(18-20)25(30)26-16-7-6-12-19-10-4-3-5-11-19/h3-5,8-11,13-15,17-18H,2,6-7,12,16H2,1H3,(H,26,30).
What are the key properties of 3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide?
3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide has a molecular weight of 430.58 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 163197060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).