N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H35N3O4S — CID 5225686

IUPACN-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCOc1ccccc1NC(=O)N(CCCOC)CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1
InChIInChI=1S/C28H35N3O4S/c1-4-35-26-14-9-8-13-25(26)29-28(33)30(17-10-18-34-3)21-27(32)31(19-23-11-6-5-7-12-23)20-24-16-15-22(2)36-24/h5-9,11-16H,4,10,17-21H2,1-3H3,(H,29,33)
InChIKeyHSZKUPFRLMGBFN-UHFFFAOYSA-N
MW509.67 g/mol
LogP5.55
Rot. Bonds13

About N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5225686) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID5225686
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC NameN-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCOc1ccccc1NC(=O)N(CCCOC)CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1
InChIInChI=1S/C28H35N3O4S/c1-4-35-26-14-9-8-13-25(26)29-28(33)30(17-10-18-34-3)21-27(32)31(19-23-11-6-5-7-12-23)20-24-16-15-22(2)36-24/h5-9,11-16H,4,10,17-21H2,1-3H3,(H,29,33)
InChIKeyHSZKUPFRLMGBFN-UHFFFAOYSA-N
XLogP5.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3456038
N-benzyl-2-[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4239612
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5038593
ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
CID 4527836
N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4137317
N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4206527
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
CID 4543509
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3550136
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
CID 4315709
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
CID 3354820
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylacetamide
CID 4041520
2-[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 5105102

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 5225686) is N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCOc1ccccc1NC(=O)N(CCCOC)CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1.
What is the InChIKey of N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is HSZKUPFRLMGBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-4-35-26-14-9-8-13-25(26)29-28(33)30(17-10-18-34-3)21-27(32)31(19-23-11-6-5-7-12-23)20-24-16-15-22(2)36-24/h5-9,11-16H,4,10,17-21H2,1-3H3,(H,29,33).
What are the key properties of N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 509.67 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5225686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).