N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide

C26H28N2O2S2 — CID 3972513

IUPACN-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)CSc1ccccc1
InChIInChI=1S/C26H28N2O2S2/c1-3-16-27(26(30)20-31-23-12-8-5-9-13-23)19-25(29)28(17-22-10-6-4-7-11-22)18-24-15-14-21(2)32-24/h3-15H,1,16-20H2,2H3
InChIKeyTVWQQXCJMAYURS-UHFFFAOYSA-N
MW464.66 g/mol
LogP5.39
Rot. Bonds11

About N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide

N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide (PubChem CID 3972513) has the molecular formula C26H28N2O2S2 and a molecular weight of 464.66 g/mol. Its IUPAC name is N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide
PubChem CID3972513
Molecular FormulaC26H28N2O2S2
Molecular Weight464.66 g/mol
Exact Mass464.16
IUPAC NameN-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)CSc1ccccc1
InChIInChI=1S/C26H28N2O2S2/c1-3-16-27(26(30)20-31-23-12-8-5-9-13-23)19-25(29)28(17-22-10-6-4-7-11-22)18-24-15-14-21(2)32-24/h3-15H,1,16-20H2,2H3
InChIKeyTVWQQXCJMAYURS-UHFFFAOYSA-N
XLogP5.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 55.39
H-Bond Donors ≤ 50
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-[(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]-2-methyl-N-prop-2-enylpropanamide
CID 4039645
N-benzyl-N-(furan-2-ylmethyl)-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide
CID 3634552
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]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 4573457
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]-N-[(2R)-2-methylbutyl]propanamide
CID 7337704
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 5035260
N-benzyl-N-ethyl-2-phenylsulfanylacetamide
CID 1122625
2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3668488
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylcyclopropanecarboxamide
CID 1059817

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide?
The IUPAC name of N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide (CID 3972513) is N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide.
What is the SMILES notation for N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide?
The canonical SMILES for N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)CSc1ccccc1.
What is the InChIKey of N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide?
The InChIKey is TVWQQXCJMAYURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S2/c1-3-16-27(26(30)20-31-23-12-8-5-9-13-23)19-25(29)28(17-22-10-6-4-7-11-22)18-24-15-14-21(2)32-24/h3-15H,1,16-20H2,2H3.
What are the key properties of N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide?
N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide has a molecular weight of 464.66 g/mol, XLogP of 5.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide is sourced from PubChem (CID 3972513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).