N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide

C30H33N3O4S — CID 3316680

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3316680) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 3316680
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)C2CCCCC2)s1
• InChI: InChI=1S/C30H33N3O4S/c1-23-12-18-28(38-23)21-31(20-25-8-4-2-5-9-25)30(35)22-32(26-10-6-3-7-11-26)29(34)19-15-24-13-16-27(17-14-24)33(36)37/h2,4-5,8-9,12-19,26H,3,6-7,10-11,20-22H2,1H3
• InChIKey: XNFMHTANXVMVCD-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide (CID 3316680) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)C2CCCCC2)s1.

What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is XNFMHTANXVMVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-23-12-18-28(38-23)21-31(20-25-8-4-2-5-9-25)30(35)22-32(26-10-6-3-7-11-26)29(34)19-15-24-13-16-27(17-14-24)33(36)37/h2,4-5,8-9,12-19,26H,3,6-7,10-11,20-22H2,1H3.

What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide?

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 531.68 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3316680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).