N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide

C19H23N3OS — CID 70026352

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide
SMILESCSc1ccc(-c2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)n2C)cc1
InChIInChI=1S/C19H23N3OS/c1-22-17(12-3-6-14(24-2)7-4-12)9-10-18(22)19(23)21-16-11-13-5-8-15(16)20-13/h3-4,6-7,9-10,13,15-16,20H,5,8,11H2,1-2H3,(H,21,23)/t13-,15+,16-/m1/s1
InChIKeyWMFHHMFXCKKBJO-VNQPRFMTSA-N
MW341.48 g/mol
LogP3.04
Rot. Bonds4

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide (PubChem CID 70026352) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide
PubChem CID70026352
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide
SMILESCSc1ccc(-c2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)n2C)cc1
InChIInChI=1S/C19H23N3OS/c1-22-17(12-3-6-14(24-2)7-4-12)9-10-18(22)19(23)21-16-11-13-5-8-15(16)20-13/h3-4,6-7,9-10,13,15-16,20H,5,8,11H2,1-2H3,(H,21,23)/t13-,15+,16-/m1/s1
InChIKeyWMFHHMFXCKKBJO-VNQPRFMTSA-N
XLogP3.04
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide (CID 70026352) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide is CSc1ccc(-c2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)n2C)cc1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide?
The InChIKey is WMFHHMFXCKKBJO-VNQPRFMTSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-22-17(12-3-6-14(24-2)7-4-12)9-10-18(22)19(23)21-16-11-13-5-8-15(16)20-13/h3-4,6-7,9-10,13,15-16,20H,5,8,11H2,1-2H3,(H,21,23)/t13-,15+,16-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide has a molecular weight of 341.48 g/mol, XLogP of 3.04, 4 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]-1-methyl-5-(4-methylsulfanylphenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 70026352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).