N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide

C18H16N4O4S — CID 163380216

IUPACN-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ncsc1COc1ccc2oc(C)c(C(=O)NC(C#N)C(N)=O)c2c1
InChIInChI=1S/C18H16N4O4S/c1-9-15(27-8-21-9)7-25-11-3-4-14-12(5-11)16(10(2)26-14)18(24)22-13(6-19)17(20)23/h3-5,8,13H,7H2,1-2H3,(H2,20,23)(H,22,24)
InChIKeyYWGJRGIRUXECEE-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.19
Rot. Bonds6

About N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide

N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380216) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
PubChem CID163380216
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC NameN-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ncsc1COc1ccc2oc(C)c(C(=O)NC(C#N)C(N)=O)c2c1
InChIInChI=1S/C18H16N4O4S/c1-9-15(27-8-21-9)7-25-11-3-4-14-12(5-11)16(10(2)26-14)18(24)22-13(6-19)17(20)23/h3-5,8,13H,7H2,1-2H3,(H2,20,23)(H,22,24)
InChIKeyYWGJRGIRUXECEE-UHFFFAOYSA-N
XLogP2.19
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-hydroxy-2-methylpropyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380130
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-(difluoromethyl)-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380738
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-[3-(aminomethyl)oxetan-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380055
N-(4-carbamoyloxan-4-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380093
N-[1-(aminomethyl)cyclobutyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380922
2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(1H-pyrazol-4-yl)-1-benzofuran-3-carboxamide
CID 163380441
2-(difluoromethyl)-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380158
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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (CID 163380216) is N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is Cc1ncsc1COc1ccc2oc(C)c(C(=O)NC(C#N)C(N)=O)c2c1.
What is the InChIKey of N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is YWGJRGIRUXECEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-9-15(27-8-21-9)7-25-11-3-4-14-12(5-11)16(10(2)26-14)18(24)22-13(6-19)17(20)23/h3-5,8,13H,7H2,1-2H3,(H2,20,23)(H,22,24).
What are the key properties of N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 384.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).