N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide

C27H29BrN2O3S — CID 42777658

About N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42777658) has the molecular formula C27H29BrN2O3S and a molecular weight of 541.51 g/mol. Its IUPAC name is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 42777658
• Molecular Formula: C27H29BrN2O3S
• Molecular Weight: 541.51 g/mol
• Exact Mass: 540.11
• IUPAC Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide
• SMILES: Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC1CCCO1)C(=O)c1ccccc1Br
• InChI: InChI=1S/C27H29BrN2O3S/c1-20-13-15-34-25(20)18-29(16-21-8-3-2-4-9-21)26(31)19-30(17-22-10-7-14-33-22)27(32)23-11-5-6-12-24(23)28/h2-6,8-9,11-13,15,22H,7,10,14,16-19H2,1H3
• InChIKey: QNZAJRJEHJRSEK-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide (CID 42777658) is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide is Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC1CCCO1)C(=O)c1ccccc1Br.

What is the InChIKey of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is QNZAJRJEHJRSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O3S/c1-20-13-15-34-25(20)18-29(16-21-8-3-2-4-9-21)26(31)19-30(17-22-10-7-14-33-22)27(32)23-11-5-6-12-24(23)28/h2-6,8-9,11-13,15,22H,7,10,14,16-19H2,1H3.

What are the key properties of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide?

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 541.51 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42777658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).