N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide

C28H32N4O6S2 — CID 118226909

About N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide

N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide (PubChem CID 118226909) has the molecular formula C28H32N4O6S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide
• PubChem CID: 118226909
• Molecular Formula: C28H32N4O6S2
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.18
• IUPAC Name: N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)N(C)C4CC4)cc3)cc2s1
• InChI: InChI=1S/C28H32N4O6S2/c1-32(21-10-11-21)28(35)18-5-3-17(4-6-18)19-7-12-22-23(15-19)39-27(31-22)25(40(36,37)14-13-38-2)26(34)29-16-24(33)30-20-8-9-20/h3-7,12,15,20-21,25H,8-11,13-14,16H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: KRUGIPHHHZWCSY-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide?

The IUPAC name of N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide (CID 118226909) is N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide?

The canonical SMILES for N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)N(C)C4CC4)cc3)cc2s1.

What is the InChIKey of N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide?

The InChIKey is KRUGIPHHHZWCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S2/c1-32(21-10-11-21)28(35)18-5-3-17(4-6-18)19-7-12-22-23(15-19)39-27(31-22)25(40(36,37)14-13-38-2)26(34)29-16-24(33)30-20-8-9-20/h3-7,12,15,20-21,25H,8-11,13-14,16H2,1-2H3,(H,29,34)(H,30,33).

What are the key properties of N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide?

N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide has a molecular weight of 584.72 g/mol, XLogP of 2.69, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide is sourced from PubChem (CID 118226909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).