N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C27H32N2O3S — CID 1178728

About N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 1178728) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
• PubChem CID: 1178728
• Molecular Formula: C27H32N2O3S
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.21
• IUPAC Name: N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
• SMILES: COc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2C[C@@H](C)O[C@H](C)C2)cc1
• InChI: InChI=1S/C27H32N2O3S/c1-17-15-29(16-18(2)32-17)25(21-11-13-23(31-5)14-12-21)24-19(3)20(4)33-27(24)28-26(30)22-9-7-6-8-10-22/h6-14,17-18,25H,15-16H2,1-5H3,(H,28,30)/t17-,18-,25+/m1/s1
• InChIKey: GGOZONKTNSXQDC-GAKIBJFNSA-N
• XLogP: 5.82
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?

The IUPAC name of N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 1178728) is N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

What is the SMILES notation for N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?

The canonical SMILES for N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is COc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2C[C@@H](C)O[C@H](C)C2)cc1.

What is the InChIKey of N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?

The InChIKey is GGOZONKTNSXQDC-GAKIBJFNSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-17-15-29(16-18(2)32-17)25(21-11-13-23(31-5)14-12-21)24-19(3)20(4)33-27(24)28-26(30)22-9-7-6-8-10-22/h6-14,17-18,25H,15-16H2,1-5H3,(H,28,30)/t17-,18-,25+/m1/s1.

What are the key properties of N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?

N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 464.63 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 1178728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).