N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C28H33N3O3S2 — CID 3498164

IUPACN-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCSc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2sccc2C)CC2CCCO2)cc1
InChIInChI=1S/C28H33N3O3S2/c1-21-14-16-36-26(21)19-30(17-22-7-4-3-5-8-22)27(32)20-31(18-24-9-6-15-34-24)28(33)29-23-10-12-25(35-2)13-11-23/h3-5,7-8,10-14,16,24H,6,9,15,17-20H2,1-2H3,(H,29,33)
InChIKeyFUSHSHUUAXHBQE-UHFFFAOYSA-N
MW523.72 g/mol
LogP6.02
Rot. Bonds10

About N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3498164) has the molecular formula C28H33N3O3S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID3498164
Molecular FormulaC28H33N3O3S2
Molecular Weight523.72 g/mol
Exact Mass523.20
IUPAC NameN-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCSc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2sccc2C)CC2CCCO2)cc1
InChIInChI=1S/C28H33N3O3S2/c1-21-14-16-36-26(21)19-30(17-22-7-4-3-5-8-22)27(32)20-31(18-24-9-6-15-34-24)28(33)29-23-10-12-25(35-2)13-11-23/h3-5,7-8,10-14,16,24H,6,9,15,17-20H2,1-2H3,(H,29,33)
InChIKeyFUSHSHUUAXHBQE-UHFFFAOYSA-N
XLogP6.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(4-cyanophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3507684
N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3498527
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-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5034344
2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031249
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]-3-cyclopentyl-N-(oxolan-2-ylmethyl)propanamide
CID 3892822
N-benzyl-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5038630
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 3980575
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide
CID 42777658
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3544407

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3498164) is N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CSc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2sccc2C)CC2CCCO2)cc1.
What is the InChIKey of N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is FUSHSHUUAXHBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S2/c1-21-14-16-36-26(21)19-30(17-22-7-4-3-5-8-22)27(32)20-31(18-24-9-6-15-34-24)28(33)29-23-10-12-25(35-2)13-11-23/h3-5,7-8,10-14,16,24H,6,9,15,17-20H2,1-2H3,(H,29,33).
What are the key properties of N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 523.72 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3498164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).