3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

C20H22N4O5S — CID 118057287

IUPAC3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCOc1nsc(NC(=O)C2C3CN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC32)n1
InChIInChI=1S/C20H22N4O5S/c1-9-10(3-4-11-14(9)8-29-18(11)27)15(25)7-24-5-12-13(6-24)16(12)17(26)21-20-22-19(28-2)23-30-20/h3-4,12-13,15-16,25H,5-8H2,1-2H3,(H,21,22,23,26)/t12?,13?,15-,16?/m0/s1
InChIKeyDHEZNIVOYORGTA-DBINIWSISA-N
MW430.49 g/mol
LogP1.38
Rot. Bonds6

About 3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 118057287) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID118057287
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCOc1nsc(NC(=O)C2C3CN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC32)n1
InChIInChI=1S/C20H22N4O5S/c1-9-10(3-4-11-14(9)8-29-18(11)27)15(25)7-24-5-12-13(6-24)16(12)17(26)21-20-22-19(28-2)23-30-20/h3-4,12-13,15-16,25H,5-8H2,1-2H3,(H,21,22,23,26)/t12?,13?,15-,16?/m0/s1
InChIKeyDHEZNIVOYORGTA-DBINIWSISA-N
XLogP1.38
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 122512121
5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
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5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
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5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-oxazol-4-yl)piperidine-4-carboxamide
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N-(5-cyano-6-methyl-2-pyridinyl)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
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5-[1-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 134261037
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
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N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide
CID 112500050
N-(3-methoxy-1,2,4-thiadiazol-5-yl)-N-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
CID 137448013
2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
CID 121291784
5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 123436555

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of 3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 118057287) is 3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for 3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for 3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is COc1nsc(NC(=O)C2C3CN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC32)n1.
What is the InChIKey of 3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is DHEZNIVOYORGTA-DBINIWSISA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-9-10(3-4-11-14(9)8-29-18(11)27)15(25)7-24-5-12-13(6-24)16(12)17(26)21-20-22-19(28-2)23-30-20/h3-4,12-13,15-16,25H,5-8H2,1-2H3,(H,21,22,23,26)/t12?,13?,15-,16?/m0/s1.
What are the key properties of 3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 118057287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).