(2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide

C21H20F5N5O2S — CID 178113804

About (2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide

(2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide (PubChem CID 178113804) has the molecular formula C21H20F5N5O2S and a molecular weight of 501.48 g/mol. Its IUPAC name is (2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
• PubChem CID: 178113804
• Molecular Formula: C21H20F5N5O2S
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.13
• IUPAC Name: (2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
• SMILES: CN(C[C@@H](N)CF)C(=O)[C@@H](c1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1)C(F)(F)F
• InChI: InChI=1S/C21H20F5N5O2S/c1-31(10-13(27)9-22)18(32)17(21(24,25)26)11-2-7-15-16(8-11)34-20(29-15)30-19(33)28-14-5-3-12(23)4-6-14/h2-8,13,17H,9-10,27H2,1H3,(H2,28,29,30,33)/t13-,17+/m0/s1
• InChIKey: ROIWOXUQQAYSLC-SUMWQHHRSA-N
• XLogP: 4.48
• TPSA: 100.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide?

The IUPAC name of (2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide (CID 178113804) is (2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide.

What is the SMILES notation for (2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide?

The canonical SMILES for (2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide is CN(C[C@@H](N)CF)C(=O)[C@@H](c1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1)C(F)(F)F.

What is the InChIKey of (2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide?

The InChIKey is ROIWOXUQQAYSLC-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H20F5N5O2S/c1-31(10-13(27)9-22)18(32)17(21(24,25)26)11-2-7-15-16(8-11)34-20(29-15)30-19(33)28-14-5-3-12(23)4-6-14/h2-8,13,17H,9-10,27H2,1H3,(H2,28,29,30,33)/t13-,17+/m0/s1.

What are the key properties of (2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide?

(2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide has a molecular weight of 501.48 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide is sourced from PubChem (CID 178113804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).