N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide

C25H29N3O2S2 — CID 4640530

IUPACN-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C25H29N3O2S2/c1-3-15-27(25(30)26-21-11-13-22(31-2)14-12-21)19-24(29)28(18-23-10-7-16-32-23)17-20-8-5-4-6-9-20/h4-14,16H,3,15,17-19H2,1-2H3,(H,26,30)
InChIKeyNVLPTHRDXFKEEF-UHFFFAOYSA-N
MW467.66 g/mol
LogP5.94
Rot. Bonds10

About N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4640530) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4640530
Molecular FormulaC25H29N3O2S2
Molecular Weight467.66 g/mol
Exact Mass467.17
IUPAC NameN-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C25H29N3O2S2/c1-3-15-27(25(30)26-21-11-13-22(31-2)14-12-21)19-24(29)28(18-23-10-7-16-32-23)17-20-8-5-4-6-9-20/h4-14,16H,3,15,17-19H2,1-2H3,(H,26,30)
InChIKeyNVLPTHRDXFKEEF-UHFFFAOYSA-N
XLogP5.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4032299
N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164570
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 5023736
N-benzyl-2-[3-ethoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3943687
N-benzyl-2-[phenylcarbamoyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3995842
3-(4-fluorophenyl)-1-propyl-1-(thiophen-2-ylmethyl)urea
CID 22510485
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 4017696
2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 4029663
N-benzyl-2-[furan-2-ylmethyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3572945
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-propylbenzamide
CID 3986046
N-benzyl-2-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3575220
N-(1,3-benzodioxol-5-ylmethyl)-2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4172000

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 4640530) is N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide is CCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1ccc(SC)cc1.
What is the InChIKey of N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is NVLPTHRDXFKEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-3-15-27(25(30)26-21-11-13-22(31-2)14-12-21)19-24(29)28(18-23-10-7-16-32-23)17-20-8-5-4-6-9-20/h4-14,16H,3,15,17-19H2,1-2H3,(H,26,30).
What are the key properties of N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 467.66 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4640530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).