N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide

C18H17F2N3O5S — CID 163380001

About N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380001) has the molecular formula C18H17F2N3O5S and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
• PubChem CID: 163380001
• Molecular Formula: C18H17F2N3O5S
• Molecular Weight: 425.41 g/mol
• Exact Mass: 425.09
• IUPAC Name: N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
• SMILES: Cc1ncc(COc2ccc3oc(C(F)F)c(C(=O)N[C@@H](CO)C(N)=O)c3c2)s1
• InChI: InChI=1S/C18H17F2N3O5S/c1-8-22-5-10(29-8)7-27-9-2-3-13-11(4-9)14(15(28-13)16(19)20)18(26)23-12(6-24)17(21)25/h2-5,12,16,24H,6-7H2,1H3,(H2,21,25)(H,23,26)/t12-/m0/s1
• InChIKey: PBDZNPCAHKDKGC-LBPRGKRZSA-N
• XLogP: 2.29
• TPSA: 127.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.41
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (CID 163380001) is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is Cc1ncc(COc2ccc3oc(C(F)F)c(C(=O)N[C@@H](CO)C(N)=O)c3c2)s1.

What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?

The InChIKey is PBDZNPCAHKDKGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17F2N3O5S/c1-8-22-5-10(29-8)7-27-9-2-3-13-11(4-9)14(15(28-13)16(19)20)18(26)23-12(6-24)17(21)25/h2-5,12,16,24H,6-7H2,1H3,(H2,21,25)(H,23,26)/t12-/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 425.41 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).