2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide

C27H31N3O3S — CID 55857671

About 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide

2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide (PubChem CID 55857671) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide
• PubChem CID: 55857671
• Molecular Formula: C27H31N3O3S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.21
• IUPAC Name: 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide
• SMILES: Cc1nc(-c2cccc(NC(=O)c3ccccc3SCC(=O)N(C)C3CCCCC3)c2)oc1C
• InChI: InChI=1S/C27H31N3O3S/c1-18-19(2)33-27(28-18)20-10-9-11-21(16-20)29-26(32)23-14-7-8-15-24(23)34-17-25(31)30(3)22-12-5-4-6-13-22/h7-11,14-16,22H,4-6,12-13,17H2,1-3H3,(H,29,32)
• InChIKey: CGFOPSAQHBTNTR-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide?

The IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide (CID 55857671) is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide.

What is the SMILES notation for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide?

The canonical SMILES for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide is Cc1nc(-c2cccc(NC(=O)c3ccccc3SCC(=O)N(C)C3CCCCC3)c2)oc1C.

What is the InChIKey of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide?

The InChIKey is CGFOPSAQHBTNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-18-19(2)33-27(28-18)20-10-9-11-21(16-20)29-26(32)23-14-7-8-15-24(23)34-17-25(31)30(3)22-12-5-4-6-13-22/h7-11,14-16,22H,4-6,12-13,17H2,1-3H3,(H,29,32).

What are the key properties of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide?

2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide has a molecular weight of 477.63 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 55857671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).