N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

C25H32N4O4S2 — CID 41141772

About N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41141772) has the molecular formula C25H32N4O4S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 41141772
• Molecular Formula: C25H32N4O4S2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.19
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)sc2c1
• InChI: InChI=1S/C25H32N4O4S2/c1-17-6-11-22-23(14-17)34-25(26-22)29(13-12-27(4)5)24(30)20-7-9-21(10-8-20)35(31,32)28-15-18(2)33-19(3)16-28/h6-11,14,18-19H,12-13,15-16H2,1-5H3/t18-,19+
• InChIKey: RMHKMYBFADTCPH-KDURUIRLSA-N
• XLogP: 3.61
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 41141772) is N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)sc2c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is RMHKMYBFADTCPH-KDURUIRLSA-N. The full InChI is InChI=1S/C25H32N4O4S2/c1-17-6-11-22-23(14-17)34-25(26-22)29(13-12-27(4)5)24(30)20-7-9-21(10-8-20)35(31,32)28-15-18(2)33-19(3)16-28/h6-11,14,18-19H,12-13,15-16H2,1-5H3/t18-,19+.

What are the key properties of N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 516.69 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41141772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).