N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide

C29H42N2O3S — CID 4212597

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide (PubChem CID 4212597) has the molecular formula C29H42N2O3S and a molecular weight of 498.73 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide
• PubChem CID: 4212597
• Molecular Formula: C29H42N2O3S
• Molecular Weight: 498.73 g/mol
• Exact Mass: 498.29
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC2CCCO2)C(=O)CC(C)CC(C)(C)C)s1
• InChI: InChI=1S/C29H42N2O3S/c1-22(17-29(3,4)5)16-27(32)31(19-25-12-9-15-34-25)21-28(33)30(18-24-10-7-6-8-11-24)20-26-14-13-23(2)35-26/h6-8,10-11,13-14,22,25H,9,12,15-21H2,1-5H3
• InChIKey: LEJKQEHFSUIDIH-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.73
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide (CID 4212597) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC2CCCO2)C(=O)CC(C)CC(C)(C)C)s1.

What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide?

The InChIKey is LEJKQEHFSUIDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3S/c1-22(17-29(3,4)5)16-27(32)31(19-25-12-9-15-34-25)21-28(33)30(18-24-10-7-6-8-11-24)20-26-14-13-23(2)35-26/h6-8,10-11,13-14,22,25H,9,12,15-21H2,1-5H3.

What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide?

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide has a molecular weight of 498.73 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide is sourced from PubChem (CID 4212597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).