N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide

C28H35N3O5S — CID 132622913

About N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide

N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide (PubChem CID 132622913) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
• PubChem CID: 132622913
• Molecular Formula: C28H35N3O5S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C28H35N3O5S/c1-2-24(27(33)29-22-13-7-4-8-14-22)30(19-17-21-11-5-3-6-12-21)26(32)18-20-31-28(34)23-15-9-10-16-25(23)37(31,35)36/h3,5-6,9-12,15-16,22,24H,2,4,7-8,13-14,17-20H2,1H3,(H,29,33)
• InChIKey: UHQXNHFFSDQZAH-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide?

The IUPAC name of N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide (CID 132622913) is N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide.

What is the SMILES notation for N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide?

The canonical SMILES for N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide?

The InChIKey is UHQXNHFFSDQZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-2-24(27(33)29-22-13-7-4-8-14-22)30(19-17-21-11-5-3-6-12-21)26(32)18-20-31-28(34)23-15-9-10-16-25(23)37(31,35)36/h3,5-6,9-12,15-16,22,24H,2,4,7-8,13-14,17-20H2,1H3,(H,29,33).

What are the key properties of N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide?

N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide has a molecular weight of 525.67 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide is sourced from PubChem (CID 132622913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).