N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide

C22H27N3OS — CID 46852773

IUPACN-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C
InChIInChI=1S/C22H27N3OS/c1-25-15-16-10-12-22(25,13-11-16)19(17-7-4-3-5-8-17)24-20(26)18-9-6-14-23-21(18)27-2/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,24,26)/t16?,19-,22?/m1/s1
InChIKeyPCQNVXFQLZSQQE-COFLGROHSA-N
MW381.55 g/mol
LogP4.15
Rot. Bonds5

About N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide

N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 46852773) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID46852773
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC NameN-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C
InChIInChI=1S/C22H27N3OS/c1-25-15-16-10-12-22(25,13-11-16)19(17-7-4-3-5-8-17)24-20(26)18-9-6-14-23-21(18)27-2/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,24,26)/t16?,19-,22?/m1/s1
InChIKeyPCQNVXFQLZSQQE-COFLGROHSA-N
XLogP4.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide (CID 46852773) is N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C.
What is the InChIKey of N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is PCQNVXFQLZSQQE-COFLGROHSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-25-15-16-10-12-22(25,13-11-16)19(17-7-4-3-5-8-17)24-20(26)18-9-6-14-23-21(18)27-2/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,24,26)/t16?,19-,22?/m1/s1.
What are the key properties of N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 381.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 46852773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).