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

C27H40N2O3S — CID 5220571

IUPACN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
SMILESCCCCCCCC(=O)N(CCCOC)CC(=O)N(Cc1ccccc1)Cc1sccc1C
InChIInChI=1S/C27H40N2O3S/c1-4-5-6-7-11-15-26(30)28(17-12-18-32-3)22-27(31)29(20-24-13-9-8-10-14-24)21-25-23(2)16-19-33-25/h8-10,13-14,16,19H,4-7,11-12,15,17-18,20-22H2,1-3H3
InChIKeyJWWVXTJRWBIWMN-UHFFFAOYSA-N
MW472.70 g/mol
LogP5.81
Rot. Bonds16

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

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide (PubChem CID 5220571) has the molecular formula C27H40N2O3S and a molecular weight of 472.70 g/mol. Its IUPAC name is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
PubChem CID5220571
Molecular FormulaC27H40N2O3S
Molecular Weight472.70 g/mol
Exact Mass472.28
IUPAC NameN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
SMILESCCCCCCCC(=O)N(CCCOC)CC(=O)N(Cc1ccccc1)Cc1sccc1C
InChIInChI=1S/C27H40N2O3S/c1-4-5-6-7-11-15-26(30)28(17-12-18-32-3)22-27(31)29(20-24-13-9-8-10-14-24)21-25-23(2)16-19-33-25/h8-10,13-14,16,19H,4-7,11-12,15,17-18,20-22H2,1-3H3
InChIKeyJWWVXTJRWBIWMN-UHFFFAOYSA-N
XLogP5.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 55.81
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(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 3979411
N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4687290
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide
CID 24717959
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)octanamide
CID 4288111
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide
CID 7349963
N-benzyl-2-[dimethylcarbamoyl(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3653150
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5077236
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
CID 3354820
N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3271245
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5064445
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide
CID 24717931
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 3586121

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide?
The IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide (CID 5220571) is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide.
What is the SMILES notation for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide?
The canonical SMILES for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide is CCCCCCCC(=O)N(CCCOC)CC(=O)N(Cc1ccccc1)Cc1sccc1C.
What is the InChIKey of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide?
The InChIKey is JWWVXTJRWBIWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3S/c1-4-5-6-7-11-15-26(30)28(17-12-18-32-3)22-27(31)29(20-24-13-9-8-10-14-24)21-25-23(2)16-19-33-25/h8-10,13-14,16,19H,4-7,11-12,15,17-18,20-22H2,1-3H3.
What are the key properties of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide?
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide has a molecular weight of 472.70 g/mol, XLogP of 5.81, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide is sourced from PubChem (CID 5220571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).