(2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide

C26H29F3N4O3S — CID 122624856

About (2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide

(2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide (PubChem CID 122624856) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is (2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide
• PubChem CID: 122624856
• Molecular Formula: C26H29F3N4O3S
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.19
• IUPAC Name: (2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide
• SMILES: N[C@@H](Cc1ccccc1)C(=O)NCC1(CC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CCCCC1
• InChI: InChI=1S/C26H29F3N4O3S/c27-26(28,29)36-18-9-10-20-21(14-18)37-24(32-20)33-22(34)15-25(11-5-2-6-12-25)16-31-23(35)19(30)13-17-7-3-1-4-8-17/h1,3-4,7-10,14,19H,2,5-6,11-13,15-16,30H2,(H,31,35)(H,32,33,34)/t19-/m0/s1
• InChIKey: MNNVXNZMDQOXDA-IBGZPJMESA-N
• XLogP: 5.16
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide (CID 122624856) is (2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide is N[C@@H](Cc1ccccc1)C(=O)NCC1(CC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CCCCC1.

What is the InChIKey of (2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide?

The InChIKey is MNNVXNZMDQOXDA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c27-26(28,29)36-18-9-10-20-21(14-18)37-24(32-20)33-22(34)15-25(11-5-2-6-12-25)16-31-23(35)19(30)13-17-7-3-1-4-8-17/h1,3-4,7-10,14,19H,2,5-6,11-13,15-16,30H2,(H,31,35)(H,32,33,34)/t19-/m0/s1.

What are the key properties of (2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide?

(2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide has a molecular weight of 534.60 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 122624856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).