N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide

C26H27N3O6S2 — CID 159633165

About N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide

N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide (PubChem CID 159633165) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide
• PubChem CID: 159633165
• Molecular Formula: C26H27N3O6S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.13
• IUPAC Name: N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide
• SMILES: COCCS(=O)(=O)C(C(=O)CCC(=O)NC1CC1)c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1
• InChI: InChI=1S/C26H27N3O6S2/c1-35-10-11-37(33,34)24(21(30)8-9-23(31)28-18-4-5-18)26-29-20-7-3-16(13-22(20)36-26)15-2-6-19-17(12-15)14-27-25(19)32/h2-3,6-7,12-13,18,24H,4-5,8-11,14H2,1H3,(H,27,32)(H,28,31)
• InChIKey: MPJXHBQWDJDCCN-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 131.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide?

The IUPAC name of N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide (CID 159633165) is N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide.

What is the SMILES notation for N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide?

The canonical SMILES for N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide is COCCS(=O)(=O)C(C(=O)CCC(=O)NC1CC1)c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1.

What is the InChIKey of N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide?

The InChIKey is MPJXHBQWDJDCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-35-10-11-37(33,34)24(21(30)8-9-23(31)28-18-4-5-18)26-29-20-7-3-16(13-22(20)36-26)15-2-6-19-17(12-15)14-27-25(19)32/h2-3,6-7,12-13,18,24H,4-5,8-11,14H2,1H3,(H,27,32)(H,28,31).

What are the key properties of N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide?

N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide has a molecular weight of 541.65 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide is sourced from PubChem (CID 159633165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).