N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C25H35N3O3S — CID 5034344

IUPACN-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)CC1CCCO1
InChIInChI=1S/C25H35N3O3S/c1-3-4-13-26-25(30)28(17-22-11-8-14-31-22)19-24(29)27(16-21-9-6-5-7-10-21)18-23-20(2)12-15-32-23/h5-7,9-10,12,15,22H,3-4,8,11,13-14,16-19H2,1-2H3,(H,26,30)
InChIKeyLACPPAAFFYHPBE-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.58
Rot. Bonds11

About N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5034344) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID5034344
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC NameN-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)CC1CCCO1
InChIInChI=1S/C25H35N3O3S/c1-3-4-13-26-25(30)28(17-22-11-8-14-31-22)19-24(29)27(16-21-9-6-5-7-10-21)18-23-20(2)12-15-32-23/h5-7,9-10,12,15,22H,3-4,8,11,13-14,16-19H2,1-2H3,(H,26,30)
InChIKeyLACPPAAFFYHPBE-UHFFFAOYSA-N
XLogP4.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3540842
N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3507681
N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3498527
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide
CID 4579557
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide
CID 42777658
N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3498164
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-(oxolan-2-ylmethyl)propanamide
CID 3892822
N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4687290
N-benzyl-2-[(4-cyanophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3507684
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 3980575
N-benzyl-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5038630
N-benzyl-2-[ethylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7225834

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 5034344) is N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCCCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)CC1CCCO1.
What is the InChIKey of N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is LACPPAAFFYHPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-3-4-13-26-25(30)28(17-22-11-8-14-31-22)19-24(29)27(16-21-9-6-5-7-10-21)18-23-20(2)12-15-32-23/h5-7,9-10,12,15,22H,3-4,8,11,13-14,16-19H2,1-2H3,(H,26,30).
What are the key properties of N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 457.64 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5034344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).