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

C28H33N3O5S — CID 15987606

IUPAC4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide
SMILESCCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C28H33N3O5S/c1-4-36-17-6-16-29-27(33)26(21-10-14-24(35-3)15-11-21)31(19-25-7-5-18-37-25)28(34)22-8-12-23(13-9-22)30-20(2)32/h5,7-15,18,26H,4,6,16-17,19H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyQTYYSYKOILJQPO-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.64
Rot. Bonds13

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

4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 15987606) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide
PubChem CID15987606
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide
SMILESCCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C28H33N3O5S/c1-4-36-17-6-16-29-27(33)26(21-10-14-24(35-3)15-11-21)31(19-25-7-5-18-37-25)28(34)22-8-12-23(13-9-22)30-20(2)32/h5,7-15,18,26H,4,6,16-17,19H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyQTYYSYKOILJQPO-UHFFFAOYSA-N
XLogP4.64
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide (CID 15987606) is 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide is CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is QTYYSYKOILJQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-4-36-17-6-16-29-27(33)26(21-10-14-24(35-3)15-11-21)31(19-25-7-5-18-37-25)28(34)22-8-12-23(13-9-22)30-20(2)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-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide?
4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 523.66 g/mol, XLogP of 4.64, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 15987606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).