N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide

C27H29ClN2O3S — CID 3261144

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3261144) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 3261144
• Molecular Formula: C27H29ClN2O3S
• Molecular Weight: 497.06 g/mol
• Exact Mass: 496.16
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC2CCCO2)C(=O)c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C27H29ClN2O3S/c1-20-9-14-25(34-20)18-29(16-21-6-3-2-4-7-21)26(31)19-30(17-24-8-5-15-33-24)27(32)22-10-12-23(28)13-11-22/h2-4,6-7,9-14,24H,5,8,15-19H2,1H3
• InChIKey: UYIKRXOAIBHNKQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.06
LogP ≤ 5	5.56
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]-4-chloro-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide (CID 3261144) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC2CCCO2)C(=O)c2ccc(Cl)cc2)s1.

What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is UYIKRXOAIBHNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-20-9-14-25(34-20)18-29(16-21-6-3-2-4-7-21)26(31)19-30(17-24-8-5-15-33-24)27(32)22-10-12-23(28)13-11-22/h2-4,6-7,9-14,24H,5,8,15-19H2,1H3.

What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide?

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 497.06 g/mol, XLogP of 5.56, 9 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]-4-chloro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3261144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).