N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide

C20H22N2O3S — CID 177038749

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(SCc3ccccn3)cc2c1C(=O)NC(C)(C)CO
InChIInChI=1S/C20H22N2O3S/c1-13-18(19(24)22-20(2,3)12-23)16-10-15(7-8-17(16)25-13)26-11-14-6-4-5-9-21-14/h4-10,23H,11-12H2,1-3H3,(H,22,24)
InChIKeyLATCFCJQYWEFKO-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.93
Rot. Bonds6

About N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide

N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide (PubChem CID 177038749) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide
PubChem CID177038749
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(SCc3ccccn3)cc2c1C(=O)NC(C)(C)CO
InChIInChI=1S/C20H22N2O3S/c1-13-18(19(24)22-20(2,3)12-23)16-10-15(7-8-17(16)25-13)26-11-14-6-4-5-9-21-14/h4-10,23H,11-12H2,1-3H3,(H,22,24)
InChIKeyLATCFCJQYWEFKO-UHFFFAOYSA-N
XLogP3.93
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-fluorophenoxy)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1-benzofuran-3-carboxamide
CID 163379667
2-[[4-(pyridin-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]pyridine
CID 86021150
3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid
CID 170347532
N-(3-carbamoyloxetan-3-yl)-2-methyl-5-(pyridin-2-ylmethoxy)furo[2,3-c]pyridine-3-carboxamide
CID 170599700
4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-2-methyl-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide
CID 175480235
N-[3-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-methyl-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide
CID 163380037
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 66972690
N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide
CID 177038789
4,6-dimethyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine;hydrochloride
CID 19850830
benzene;5-cyclopropyl-N-(1-hydroxy-2-methyl-3-oxopropan-2-yl)-2-methyl-1-benzofuran-3-carboxamide;methoxymethane
CID 177038559
N-(2,2-difluoro-3-hydroxypropyl)-2-pyridin-2-ylacetamide
CID 106168483
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 111479003

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide (CID 177038749) is N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide is Cc1oc2ccc(SCc3ccccn3)cc2c1C(=O)NC(C)(C)CO.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide?
The InChIKey is LATCFCJQYWEFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13-18(19(24)22-20(2,3)12-23)16-10-15(7-8-17(16)25-13)26-11-14-6-4-5-9-21-14/h4-10,23H,11-12H2,1-3H3,(H,22,24).
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide?
N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 177038749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).