N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide

C16H18N2O2S — CID 91159442

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide
SMILESCSc1coc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc12
InChIInChI=1S/C16H18N2O2S/c1-21-15-8-20-14-5-2-9(6-11(14)15)16(19)18-13-7-10-3-4-12(13)17-10/h2,5-6,8,10,12-13,17H,3-4,7H2,1H3,(H,18,19)/t10-,12+,13-/m1/s1
InChIKeyHFILWPCNCOOLNX-KGYLQXTDSA-N
MW302.40 g/mol
LogP2.78
Rot. Bonds3

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide (PubChem CID 91159442) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide
PubChem CID91159442
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide
SMILESCSc1coc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc12
InChIInChI=1S/C16H18N2O2S/c1-21-15-8-20-14-5-2-9(6-11(14)15)16(19)18-13-7-10-3-4-12(13)17-10/h2,5-6,8,10,12-13,17H,3-4,7H2,1H3,(H,18,19)/t10-,12+,13-/m1/s1
InChIKeyHFILWPCNCOOLNX-KGYLQXTDSA-N
XLogP2.78
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-5-carboxamide
CID 90841268
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-iodo-1-benzofuran-5-carboxamide
CID 90847887
propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-3-carboxylate
CID 91012469
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide
CID 91253874
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide
CID 91222901
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-sulfanyl-1-benzofuran-5-carboxamide
CID 91358573
3-amino-N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxybenzamide
CID 59059436
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2H-indazole-5-carboxamide
CID 10084500
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45087059
2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-5-carboxamide
CID 91459944
N-(7-azabicyclo[2.2.1]heptan-2-yl)-8-methoxynaphthalene-2-carboxamide
CID 22243407
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrolidin-1-yl-1-benzofuran-5-carboxamide
CID 69362588

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide (CID 91159442) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide is CSc1coc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc12.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide?
The InChIKey is HFILWPCNCOOLNX-KGYLQXTDSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-21-15-8-20-14-5-2-9(6-11(14)15)16(19)18-13-7-10-3-4-12(13)17-10/h2,5-6,8,10,12-13,17H,3-4,7H2,1H3,(H,18,19)/t10-,12+,13-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide is sourced from PubChem (CID 91159442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).