N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide

C22H22N4O4S2 — CID 155557380

About N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide

N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide (PubChem CID 155557380) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide
• PubChem CID: 155557380
• Molecular Formula: C22H22N4O4S2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.11
• IUPAC Name: N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide
• SMILES: CC(C)(CS(=O)(=O)c1ccccc1-c1ccc2ncsc2c1)C(=O)N[C@H](C#N)CC(N)=O
• InChI: InChI=1S/C22H22N4O4S2/c1-22(2,21(28)26-15(11-23)10-20(24)27)12-32(29,30)19-6-4-3-5-16(19)14-7-8-17-18(9-14)31-13-25-17/h3-9,13,15H,10,12H2,1-2H3,(H2,24,27)(H,26,28)/t15-/m0/s1
• InChIKey: GIQMBMSZUMJEOK-HNNXBMFYSA-N
• XLogP: 2.65
• TPSA: 143.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide?

The IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide (CID 155557380) is N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide.

What is the SMILES notation for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide?

The canonical SMILES for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide is CC(C)(CS(=O)(=O)c1ccccc1-c1ccc2ncsc2c1)C(=O)N[C@H](C#N)CC(N)=O.

What is the InChIKey of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide?

The InChIKey is GIQMBMSZUMJEOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-22(2,21(28)26-15(11-23)10-20(24)27)12-32(29,30)19-6-4-3-5-16(19)14-7-8-17-18(9-14)31-13-25-17/h3-9,13,15H,10,12H2,1-2H3,(H2,24,27)(H,26,28)/t15-/m0/s1.

What are the key properties of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide?

N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide has a molecular weight of 470.58 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide is sourced from PubChem (CID 155557380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).