4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide

C28H33N3O4S — CID 3605112

IUPAC4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide
SMILESCCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C28H33N3O4S/c1-4-35-17-6-16-29-27(33)26(22-10-8-20(2)9-11-22)31(19-25-7-5-18-36-25)28(34)23-12-14-24(15-13-23)30-21(3)32/h5,7-15,18,26H,4,6,16-17,19H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyODVMOUQZMBTVKH-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.94
Rot. Bonds12

About 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide

4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 3605112) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide
PubChem CID3605112
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide
SMILESCCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C28H33N3O4S/c1-4-35-17-6-16-29-27(33)26(22-10-8-20(2)9-11-22)31(19-25-7-5-18-36-25)28(34)23-12-14-24(15-13-23)30-21(3)32/h5,7-15,18,26H,4,6,16-17,19H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyODVMOUQZMBTVKH-UHFFFAOYSA-N
XLogP4.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide
CID 40786365
N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxy-N-(thiophen-2-ylmethyl)benzamide
CID 41236375
(2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide
CID 40774336
4-acetamido-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]benzamide
CID 7288079
N-(4-acetamidophenyl)-2-(4-methylphenyl)-3-thiophen-2-ylpropanamide
CID 110296604
N-benzyl-2-[3-ethoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3943687
N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1433059
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 98183190
4-acetamido-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 7288100
N-ethyl-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 134014370
N-[4-(3-ethoxypropylamino)phenyl]acetamide
CID 65176145
N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 25316603

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide (CID 3605112) is 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide is CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is ODVMOUQZMBTVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-4-35-17-6-16-29-27(33)26(22-10-8-20(2)9-11-22)31(19-25-7-5-18-36-25)28(34)23-12-14-24(15-13-23)30-21(3)32/h5,7-15,18,26H,4,6,16-17,19H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide?
4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 507.66 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 3605112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).