N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide

C25H27N3O4S — CID 121063029

IUPACN-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESCc1cc(C)cc(OC(C)C(=O)Nc2ccc(C(=O)NCCNC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C25H27N3O4S/c1-16-13-17(2)15-21(14-16)32-18(3)23(29)28-20-8-6-19(7-9-20)24(30)26-10-11-27-25(31)22-5-4-12-33-22/h4-9,12-15,18H,10-11H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyAMNQWAZJZFXPTO-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.93
Rot. Bonds9

About N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide

N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide (PubChem CID 121063029) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
PubChem CID121063029
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESCc1cc(C)cc(OC(C)C(=O)Nc2ccc(C(=O)NCCNC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C25H27N3O4S/c1-16-13-17(2)15-21(14-16)32-18(3)23(29)28-20-8-6-19(7-9-20)24(30)26-10-11-27-25(31)22-5-4-12-33-22/h4-9,12-15,18H,10-11H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyAMNQWAZJZFXPTO-UHFFFAOYSA-N
XLogP3.93
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121062928
4-[2-(3-methylphenoxy)propanoylamino]-N-propylbenzamide
CID 17218775
N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121063056
N-(2-methoxyethyl)-4-[2-(4-methylphenoxy)propanoylamino]benzamide
CID 17218246
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 8662203
(2R)-2-(3,5-dimethylphenoxy)-N-(4-ethylphenyl)propanamide
CID 40746967
N-(2-methoxyethyl)-4-(2-phenoxypropanoylamino)benzamide
CID 17218253
(2R)-2-(3,5-dimethylphenoxy)-N-(4-fluorophenyl)propanamide
CID 9173132
N-methyl-4-[2-(3-methylphenoxy)propanoylamino]benzamide
CID 43888206
N-(2-acetamidoethyl)-4-[2-(4-fluorophenoxy)propanoylamino]benzamide
CID 121062171
N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 42122098
N'-[2-(3-methylphenoxy)propanoyl]thiophene-2-carbohydrazide
CID 4931321

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide (CID 121063029) is N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide is Cc1cc(C)cc(OC(C)C(=O)Nc2ccc(C(=O)NCCNC(=O)c3cccs3)cc2)c1.
What is the InChIKey of N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The InChIKey is AMNQWAZJZFXPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-16-13-17(2)15-21(14-16)32-18(3)23(29)28-20-8-6-19(7-9-20)24(30)26-10-11-27-25(31)22-5-4-12-33-22/h4-9,12-15,18H,10-11H2,1-3H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 121063029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).