1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide

C21H19F3N4O3S — CID 122624931

About 1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide

1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide (PubChem CID 122624931) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is 1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 122624931
• Molecular Formula: C21H19F3N4O3S
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.11
• IUPAC Name: 1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide
• SMILES: NC1(C(=O)NC(Cc2ccccc2)C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CC1
• InChI: InChI=1S/C21H19F3N4O3S/c22-21(23,24)31-13-6-7-14-16(11-13)32-19(27-14)28-17(29)15(10-12-4-2-1-3-5-12)26-18(30)20(25)8-9-20/h1-7,11,15H,8-10,25H2,(H,26,30)(H,27,28,29)
• InChIKey: CKPCRQAZONMJOC-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide (CID 122624931) is 1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide is NC1(C(=O)NC(Cc2ccccc2)C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CC1.

What is the InChIKey of 1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide?

The InChIKey is CKPCRQAZONMJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c22-21(23,24)31-13-6-7-14-16(11-13)32-19(27-14)28-17(29)15(10-12-4-2-1-3-5-12)26-18(30)20(25)8-9-20/h1-7,11,15H,8-10,25H2,(H,26,30)(H,27,28,29).

What are the key properties of 1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide?

1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 122624931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).