N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide

C31H31F2N3O3S — CID 69321374

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 69321374) has the molecular formula C31H31F2N3O3S and a molecular weight of 563.67 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 69321374
• Molecular Formula: C31H31F2N3O3S
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.21
• IUPAC Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide
• SMILES: CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)c1
• InChI: InChI=1S/C31H31F2N3O3S/c1-2-19-4-3-5-20(10-19)16-36(17-28(37)26(34)13-21-11-24(32)15-25(33)12-21)31(38)27-18-40-30(35-27)23-6-7-29-22(14-23)8-9-39-29/h3-7,10-12,14-15,18,26,28,37H,2,8-9,13,16-17,34H2,1H3/t26-,28+/m0/s1
• InChIKey: UXNKEBYSRVUOFQ-XTEPFMGCSA-N
• XLogP: 5.16
• TPSA: 88.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 69321374) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)c1.

What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is UXNKEBYSRVUOFQ-XTEPFMGCSA-N. The full InChI is InChI=1S/C31H31F2N3O3S/c1-2-19-4-3-5-20(10-19)16-36(17-28(37)26(34)13-21-11-24(32)15-25(33)12-21)31(38)27-18-40-30(35-27)23-6-7-29-22(14-23)8-9-39-29/h3-7,10-12,14-15,18,26,28,37H,2,8-9,13,16-17,34H2,1H3/t26-,28+/m0/s1.

What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide?

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 563.67 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 69321374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).