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

C22H28N2O2S — CID 4039645

IUPACN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)C(C)C
InChIInChI=1S/C22H28N2O2S/c1-5-13-23(22(26)17(2)3)16-21(25)24(14-19-9-7-6-8-10-19)15-20-12-11-18(4)27-20/h5-12,17H,1,13-16H2,2-4H3
InChIKeyDJMKABNIVATYLA-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.26
Rot. Bonds9

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

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide (PubChem CID 4039645) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide
PubChem CID4039645
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)C(C)C
InChIInChI=1S/C22H28N2O2S/c1-5-13-23(22(26)17(2)3)16-21(25)24(14-19-9-7-6-8-10-19)15-20-12-11-18(4)27-20/h5-12,17H,1,13-16H2,2-4H3
InChIKeyDJMKABNIVATYLA-UHFFFAOYSA-N
XLogP4.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylpropanamide
CID 5145547
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-2-methylpropanamide
CID 3892884
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-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7337704
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 4573457
2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3668488
(2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide
CID 7271354
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]-4-methyl-N-propylbenzamide
CID 5035260
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 3388863
N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5017970

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide?
The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide (CID 4039645) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide.
What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide?
The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)C(C)C.
What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide?
The InChIKey is DJMKABNIVATYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-5-13-23(22(26)17(2)3)16-21(25)24(14-19-9-7-6-8-10-19)15-20-12-11-18(4)27-20/h5-12,17H,1,13-16H2,2-4H3.
What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide?
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylpropanamide has a molecular weight of 384.55 g/mol, XLogP of 4.26, 9 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]-2-methyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 4039645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).