N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide

C26H36N2O3S — CID 3550136

IUPACN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
SMILESCOCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)C1CCCCC1
InChIInChI=1S/C26H36N2O3S/c1-21-14-15-24(32-21)19-28(18-22-10-5-3-6-11-22)25(29)20-27(16-9-17-31-2)26(30)23-12-7-4-8-13-23/h3,5-6,10-11,14-15,23H,4,7-9,12-13,16-20H2,1-2H3
InChIKeyQTNJYHDMELLYJJ-UHFFFAOYSA-N
MW456.65 g/mol
LogP5.03
Rot. Bonds11

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide (PubChem CID 3550136) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
PubChem CID3550136
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC NameN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
SMILESCOCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)C1CCCCC1
InChIInChI=1S/C26H36N2O3S/c1-21-14-15-24(32-21)19-28(18-22-10-5-3-6-11-22)25(29)20-27(16-9-17-31-2)26(30)23-12-7-4-8-13-23/h3,5-6,10-11,14-15,23H,4,7-9,12-13,16-20H2,1-2H3
InChIKeyQTNJYHDMELLYJJ-UHFFFAOYSA-N
XLogP5.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-cyclopropylcyclopropanecarboxamide
CID 1059817
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclohexanecarboxamide
CID 3874760
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
CID 4315709
ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
CID 4527836
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 3991241
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylacetamide
CID 4041520
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 4079510
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
CID 3354820
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 4992942
N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5225686
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopentanecarboxamide
CID 3691170

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?
The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide (CID 3550136) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?
The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide is COCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)C1CCCCC1.
What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?
The InChIKey is QTNJYHDMELLYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-21-14-15-24(32-21)19-28(18-22-10-5-3-6-11-22)25(29)20-27(16-9-17-31-2)26(30)23-12-7-4-8-13-23/h3,5-6,10-11,14-15,23H,4,7-9,12-13,16-20H2,1-2H3.
What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide has a molecular weight of 456.65 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide is sourced from PubChem (CID 3550136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).