N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide

C18H19N3O5S — CID 178129119

About N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 178129119) has the molecular formula C18H19N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 178129119
• Molecular Formula: C18H19N3O5S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.12
• IUPAC Name: N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
• SMILES: [2H]C([2H])(Oc1ccc2oc(C)c(C(=O)N[C@@H](CO)C(N)=O)c2c1)c1scnc1C
• InChI: InChI=1S/C18H19N3O5S/c1-9-15(27-8-20-9)7-25-11-3-4-14-12(5-11)16(10(2)26-14)18(24)21-13(6-22)17(19)23/h3-5,8,13,22H,6-7H2,1-2H3,(H2,19,23)(H,21,24)/t13-/m0/s1/i7D2
• InChIKey: KCTQAEFGMDVBKO-BAZACTTFSA-N
• XLogP: 1.66
• TPSA: 127.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	1.66
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]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide (CID 178129119) is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide is [2H]C([2H])(Oc1ccc2oc(C)c(C(=O)N[C@@H](CO)C(N)=O)c2c1)c1scnc1C.

What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide?

The InChIKey is KCTQAEFGMDVBKO-BAZACTTFSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-9-15(27-8-20-9)7-25-11-3-4-14-12(5-11)16(10(2)26-14)18(24)21-13(6-22)17(19)23/h3-5,8,13,22H,6-7H2,1-2H3,(H2,19,23)(H,21,24)/t13-/m0/s1/i7D2.

What are the key properties of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide?

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 1.66, 7 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]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 178129119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).