3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide

C28H34N4O6S2 — CID 138374685

About 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide

3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide (PubChem CID 138374685) has the molecular formula C28H34N4O6S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide
• PubChem CID: 138374685
• Molecular Formula: C28H34N4O6S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.19
• IUPAC Name: 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide
• SMILES: Cc1cc2nc(C(C(=O)NCC(=O)NC3CC3)S(=O)(=O)C(C)C)sc2cc1-c1cccc(C(=O)NCCCO)c1
• InChI: InChI=1S/C28H34N4O6S2/c1-16(2)40(37,38)25(27(36)30-15-24(34)31-20-8-9-20)28-32-22-12-17(3)21(14-23(22)39-28)18-6-4-7-19(13-18)26(35)29-10-5-11-33/h4,6-7,12-14,16,20,25,33H,5,8-11,15H2,1-3H3,(H,29,35)(H,30,36)(H,31,34)
• InChIKey: XNUSRJVCBFZUEG-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 154.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide?

The IUPAC name of 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide (CID 138374685) is 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide.

What is the SMILES notation for 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide?

The canonical SMILES for 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide is Cc1cc2nc(C(C(=O)NCC(=O)NC3CC3)S(=O)(=O)C(C)C)sc2cc1-c1cccc(C(=O)NCCCO)c1.

What is the InChIKey of 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide?

The InChIKey is XNUSRJVCBFZUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6S2/c1-16(2)40(37,38)25(27(36)30-15-24(34)31-20-8-9-20)28-32-22-12-17(3)21(14-23(22)39-28)18-6-4-7-19(13-18)26(35)29-10-5-11-33/h4,6-7,12-14,16,20,25,33H,5,8-11,15H2,1-3H3,(H,29,35)(H,30,36)(H,31,34).

What are the key properties of 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide?

3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide has a molecular weight of 586.74 g/mol, XLogP of 2.64, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-methyl-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide is sourced from PubChem (CID 138374685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).