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

C18H17F2N3O5S — CID 163380738

IUPACN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ncsc1COc1ccc2oc(C(F)F)c(C(=O)N[C@@H](CO)C(N)=O)c2c1
InChIInChI=1S/C18H17F2N3O5S/c1-8-13(29-7-22-8)6-27-9-2-3-12-10(4-9)14(15(28-12)16(19)20)18(26)23-11(5-24)17(21)25/h2-4,7,11,16,24H,5-6H2,1H3,(H2,21,25)(H,23,26)/t11-/m0/s1
InChIKeyCBRZDUOTJFGBGM-NSHDSACASA-N
MW425.41 g/mol
LogP2.29
Rot. Bonds8

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

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380738) 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-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
PubChem CID163380738
Molecular FormulaC18H17F2N3O5S
Molecular Weight425.41 g/mol
Exact Mass425.09
IUPAC NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ncsc1COc1ccc2oc(C(F)F)c(C(=O)N[C@@H](CO)C(N)=O)c2c1
InChIInChI=1S/C18H17F2N3O5S/c1-8-13(29-7-22-8)6-27-9-2-3-12-10(4-9)14(15(28-12)16(19)20)18(26)23-11(5-24)17(21)25/h2-4,7,11,16,24H,5-6H2,1H3,(H2,21,25)(H,23,26)/t11-/m0/s1
InChIKeyCBRZDUOTJFGBGM-NSHDSACASA-N
XLogP2.29
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(difluoromethyl)-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380158
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
N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide
CID 175961123
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380697
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480431
N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380216
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-[[2-(difluoromethyl)-3-pyridinyl]methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 163380991
N-[1-amino-3-(difluoromethoxy)-1-hydroxypropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 167093436
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379295
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-2-methyl-5-[(2-methyl-1,3-oxazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480641
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380698
N-(4-carbamoyloxan-4-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380093

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(4-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-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (CID 163380738) is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(4-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-[(4-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-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is Cc1ncsc1COc1ccc2oc(C(F)F)c(C(=O)N[C@@H](CO)C(N)=O)c2c1.
What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is CBRZDUOTJFGBGM-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F2N3O5S/c1-8-13(29-7-22-8)6-27-9-2-3-12-10(4-9)14(15(28-12)16(19)20)18(26)23-11(5-24)17(21)25/h2-4,7,11,16,24H,5-6H2,1H3,(H2,21,25)(H,23,26)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(4-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-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).