4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide

C20H25N3O2S — CID 10133823

IUPAC4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESCOc1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)C3C)cc2)[nH]1
InChIInChI=1S/C20H25N3O2S/c1-13-19(14-9-11-23(13)12-10-14)22-20(24)15-3-5-16(6-4-15)26-18-8-7-17(21-18)25-2/h3-8,13-14,19,21H,9-12H2,1-2H3,(H,22,24)/t13?,19-/m0/s1
InChIKeyQGZBNRHEJUYUDL-YFKXAPIDSA-N
MW371.51 g/mol
LogP3.39
Rot. Bonds5

About 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide

4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 10133823) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

Compound Name4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
PubChem CID10133823
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESCOc1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)C3C)cc2)[nH]1
InChIInChI=1S/C20H25N3O2S/c1-13-19(14-9-11-23(13)12-10-14)22-20(24)15-3-5-16(6-4-15)26-18-8-7-17(21-18)25-2/h3-8,13-14,19,21H,9-12H2,1-2H3,(H,22,24)/t13?,19-/m0/s1
InChIKeyQGZBNRHEJUYUDL-YFKXAPIDSA-N
XLogP3.39
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The IUPAC name of 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 10133823) is 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.
What is the SMILES notation for 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The canonical SMILES for 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is COc1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)C3C)cc2)[nH]1.
What is the InChIKey of 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The InChIKey is QGZBNRHEJUYUDL-YFKXAPIDSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-13-19(14-9-11-23(13)12-10-14)22-20(24)15-3-5-16(6-4-15)26-18-8-7-17(21-18)25-2/h3-8,13-14,19,21H,9-12H2,1-2H3,(H,22,24)/t13?,19-/m0/s1.
What are the key properties of 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 371.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 10133823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).