N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide

C21H25ClN2O2S — CID 5145547

IUPACN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)CCCl
InChIInChI=1S/C21H25ClN2O2S/c1-3-13-23(20(25)11-12-22)16-21(26)24(14-18-7-5-4-6-8-18)15-19-10-9-17(2)27-19/h3-10H,1,11-16H2,2H3
InChIKeyUIJOAMKQNMGMNW-UHFFFAOYSA-N
MW404.96 g/mol
LogP4.23
Rot. Bonds10

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide (PubChem CID 5145547) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide
PubChem CID5145547
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC NameN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)CCCl
InChIInChI=1S/C21H25ClN2O2S/c1-3-13-23(20(25)11-12-22)16-21(26)24(14-18-7-5-4-6-8-18)15-19-10-9-17(2)27-19/h3-10H,1,11-16H2,2H3
InChIKeyUIJOAMKQNMGMNW-UHFFFAOYSA-N
XLogP4.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide
CID 4039645
N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide
CID 3972513
N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3893513
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide
CID 4313086
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylpentanamide
CID 4643805
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 4573457
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7337704
2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4527840
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide
CID 92955375
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
CID 3354820
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 5035260
2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3668488

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide?
The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide (CID 5145547) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide.
What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide?
The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)CCCl.
What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide?
The InChIKey is UIJOAMKQNMGMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-3-13-23(20(25)11-12-22)16-21(26)24(14-18-7-5-4-6-8-18)15-19-10-9-17(2)27-19/h3-10H,1,11-16H2,2H3.
What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide?
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide has a molecular weight of 404.96 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide is sourced from PubChem (CID 5145547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).