2-[2-[[(R)-cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C21H27N3O3S — CID 39594509

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

2-[2-[[(R)-cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 39594509) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[2-[[(R)-cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[(R)-cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 39594509
• Molecular Formula: C21H27N3O3S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.18
• IUPAC Name: 2-[2-[[(R)-cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• SMILES: Cc1cc(NC(=O)CSCC(=O)N[C@@H](c2ccccc2)C2CCCCC2)no1
• InChI: InChI=1S/C21H27N3O3S/c1-15-12-18(24-27-15)22-19(25)13-28-14-20(26)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2,4-5,8-9,12,17,21H,3,6-7,10-11,13-14H2,1H3,(H,23,26)(H,22,24,25)/t21-/m0/s1
• InChIKey: CHNKUBMYQIGEIN-NRFANRHFSA-N
• XLogP: 4.09
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(R)-cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 39594509) is 2-[2-[[(R)-cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

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

The canonical SMILES for 2-[2-[[(R)-cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSCC(=O)N[C@@H](c2ccccc2)C2CCCCC2)no1.

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

The InChIKey is CHNKUBMYQIGEIN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15-12-18(24-27-15)22-19(25)13-28-14-20(26)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2,4-5,8-9,12,17,21H,3,6-7,10-11,13-14H2,1H3,(H,23,26)(H,22,24,25)/t21-/m0/s1.

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

2-[2-[[(R)-cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 401.53 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(R)-cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 39594509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).