N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide

C28H33FN2O3S — CID 4245895

IUPACN-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide
SMILESCCC(C(=O)N(CCCOC)CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)c1ccccc1
InChIInChI=1S/C28H33FN2O3S/c1-3-26(23-9-5-4-6-10-23)28(33)30(16-8-17-34-2)21-27(32)31(20-25-11-7-18-35-25)19-22-12-14-24(29)15-13-22/h4-7,9-15,18,26H,3,8,16-17,19-21H2,1-2H3
InChIKeyOUSCGQJKYTXEFK-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.47
Rot. Bonds13

About N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide

N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide (PubChem CID 4245895) has the molecular formula C28H33FN2O3S and a molecular weight of 496.65 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide
PubChem CID4245895
Molecular FormulaC28H33FN2O3S
Molecular Weight496.65 g/mol
Exact Mass496.22
IUPAC NameN-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide
SMILESCCC(C(=O)N(CCCOC)CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)c1ccccc1
InChIInChI=1S/C28H33FN2O3S/c1-3-26(23-9-5-4-6-10-23)28(33)30(16-8-17-34-2)21-27(32)31(20-25-11-7-18-35-25)19-22-12-14-24(29)15-13-22/h4-7,9-15,18,26H,3,8,16-17,19-21H2,1-2H3
InChIKeyOUSCGQJKYTXEFK-UHFFFAOYSA-N
XLogP5.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-phenylbutanamide
CID 3979409
2-[acetyl(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42665019
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 4517686
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide
CID 4109622
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 4564565
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 5056995
2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5001282
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 3979411
2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4153171
N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4205844
ethyl 4-[[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate
CID 3940148
N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164570

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide (CID 4245895) is N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide is CCC(C(=O)N(CCCOC)CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)c1ccccc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide?
The InChIKey is OUSCGQJKYTXEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3S/c1-3-26(23-9-5-4-6-10-23)28(33)30(16-8-17-34-2)21-27(32)31(20-25-11-7-18-35-25)19-22-12-14-24(29)15-13-22/h4-7,9-15,18,26H,3,8,16-17,19-21H2,1-2H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide?
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide has a molecular weight of 496.65 g/mol, XLogP of 5.47, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylbutanamide is sourced from PubChem (CID 4245895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).