2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide

C23H31N3O4S — CID 4001602

IUPAC2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide
SMILESCCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)CNC(C)=O
InChIInChI=1S/C23H31N3O4S/c1-4-30-13-6-12-24-23(29)22(19-10-8-17(2)9-11-19)26(16-20-7-5-14-31-20)21(28)15-25-18(3)27/h5,7-11,14,22H,4,6,12-13,15-16H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyABSMQHZJSTUMNZ-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.81
Rot. Bonds12

About 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide

2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide (PubChem CID 4001602) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide
PubChem CID4001602
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide
SMILESCCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)CNC(C)=O
InChIInChI=1S/C23H31N3O4S/c1-4-30-13-6-12-24-23(29)22(19-10-8-17(2)9-11-19)26(16-20-7-5-14-31-20)21(28)15-25-18(3)27/h5,7-11,14,22H,4,6,12-13,15-16H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyABSMQHZJSTUMNZ-UHFFFAOYSA-N
XLogP2.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide (CID 4001602) is 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide is CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)CNC(C)=O.
What is the InChIKey of 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide?
The InChIKey is ABSMQHZJSTUMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-4-30-13-6-12-24-23(29)22(19-10-8-17(2)9-11-19)26(16-20-7-5-14-31-20)21(28)15-25-18(3)27/h5,7-11,14,22H,4,6,12-13,15-16H2,1-3H3,(H,24,29)(H,25,27).
What are the key properties of 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide?
2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide has a molecular weight of 445.59 g/mol, XLogP of 2.81, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 4001602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).