2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C23H28N4O2S — CID 51960117

About 2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 51960117) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
• PubChem CID: 51960117
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: 2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
• SMILES: CC[C@H](C)[C@@H](NC(=O)CSCC(=O)Nc1ccc(C)cc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C23H28N4O2S/c1-4-16(3)22(23-25-18-7-5-6-8-19(18)26-23)27-21(29)14-30-13-20(28)24-17-11-9-15(2)10-12-17/h5-12,16,22H,4,13-14H2,1-3H3,(H,24,28)(H,25,26)(H,27,29)/t16-,22+/m0/s1
• InChIKey: UAZNTCQAYOUSBI-KSFYIVLOSA-N
• XLogP: 4.45
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 51960117) is 2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is CC[C@H](C)[C@@H](NC(=O)CSCC(=O)Nc1ccc(C)cc1)c1nc2ccccc2[nH]1.

What is the InChIKey of 2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?

The InChIKey is UAZNTCQAYOUSBI-KSFYIVLOSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-4-16(3)22(23-25-18-7-5-6-8-19(18)26-23)27-21(29)14-30-13-20(28)24-17-11-9-15(2)10-12-17/h5-12,16,22H,4,13-14H2,1-3H3,(H,24,28)(H,25,26)(H,27,29)/t16-,22+/m0/s1.

What are the key properties of 2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?

2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 424.57 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 51960117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).