N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide

About N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide

N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide (PubChem CID 3967557) has the molecular formula C28H33FN2O3S and a molecular weight of 496.65 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound Name	N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
PubChem CID	3967557
Molecular Formula	C28H33FN2O3S
Molecular Weight	496.65 g/mol
Exact Mass	496.22
IUPAC Name	N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
SMILES	CCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)c1ccc(C)cc1
InChI	InChI=1S/C28H33FN2O3S/c1-4-34-17-5-16-30(28(33)24-11-6-21(2)7-12-24)20-27(32)31(19-26-15-8-22(3)35-26)18-23-9-13-25(29)14-10-23/h6-15H,4-5,16-20H2,1-3H3
InChIKey	GEJZBAOAKYEEGP-UHFFFAOYSA-N
XLogP	5.60
TPSA	49.85 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	12
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide?

The IUPAC name of N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide (CID 3967557) is N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide.

What is the SMILES notation for N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide?

The canonical SMILES for N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide is CCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)c1ccc(C)cc1.

What is the InChIKey of N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide?

The InChIKey is GEJZBAOAKYEEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3S/c1-4-34-17-5-16-30(28(33)24-11-6-21(2)7-12-24)20-27(32)31(19-26-15-8-22(3)35-26)18-23-9-13-25(29)14-10-23/h6-15H,4-5,16-20H2,1-3H3.

What are the key properties of N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide?

N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 496.65 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 3967557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).