N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide

C26H30N4O2S — CID 3932373

IUPACN-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C26H30N4O2S/c1-4-16-29(26(32)27-22-12-14-24(33-3)15-13-22)20-25(31)30(18-21-9-6-5-7-10-21)19-23-11-8-17-28(23)2/h4-15,17H,1,16,18-20H2,2-3H3,(H,27,32)
InChIKeyVGCLCNYFMFYWRD-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.00
Rot. Bonds10

About N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide

N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide (PubChem CID 3932373) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide
PubChem CID3932373
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C26H30N4O2S/c1-4-16-29(26(32)27-22-12-14-24(33-3)15-13-22)20-25(31)30(18-21-9-6-5-7-10-21)19-23-11-8-17-28(23)2/h4-15,17H,1,16,18-20H2,2-3H3,(H,27,32)
InChIKeyVGCLCNYFMFYWRD-UHFFFAOYSA-N
XLogP5.00
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 42767385
N-benzyl-2-[(4-methylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768059
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768102
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylbenzamide
CID 4222095
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-prop-2-enylurea
CID 42764497
2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3270179
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide
CID 3582941
ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate
CID 5161014
1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea
CID 4317615
1-benzyl-3-phenyl-1-prop-2-enylurea
CID 34697540
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide
CID 3255182
N-benzyl-2-[phenylcarbamoyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3995842

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide?
The IUPAC name of N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide (CID 3932373) is N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide.
What is the SMILES notation for N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide?
The canonical SMILES for N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1ccc(SC)cc1.
What is the InChIKey of N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide?
The InChIKey is VGCLCNYFMFYWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-4-16-29(26(32)27-22-12-14-24(33-3)15-13-22)20-25(31)30(18-21-9-6-5-7-10-21)19-23-11-8-17-28(23)2/h4-15,17H,1,16,18-20H2,2-3H3,(H,27,32).
What are the key properties of N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide?
N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide has a molecular weight of 462.62 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide is sourced from PubChem (CID 3932373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).