4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide

C20H22N4O2S — CID 154272755

IUPAC4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESCC(=O)Nc1ccc(Sc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2)nc1
InChIInChI=1S/C20H22N4O2S/c1-12(25)22-15-5-9-19(21-11-15)27-16-6-2-13(3-7-16)20(26)24-18-10-14-4-8-17(18)23-14/h2-3,5-7,9,11,14,17-18,23H,4,8,10H2,1H3,(H,22,25)(H,24,26)/t14-,17+,18-/m1/s1
InChIKeyMINPUKQFVSMZEB-FHLIZLRMSA-N
MW382.49 g/mol
LogP2.81
Rot. Bonds5

About 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide

4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 154272755) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
PubChem CID154272755
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESCC(=O)Nc1ccc(Sc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2)nc1
InChIInChI=1S/C20H22N4O2S/c1-12(25)22-15-5-9-19(21-11-15)27-16-6-2-13(3-7-16)20(26)24-18-10-14-4-8-17(18)23-14/h2-3,5-7,9,11,14,17-18,23H,4,8,10H2,1H3,(H,22,25)(H,24,26)/t14-,17+,18-/m1/s1
InChIKeyMINPUKQFVSMZEB-FHLIZLRMSA-N
XLogP2.81
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide
CID 91532839
4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897186
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide
CID 70027763
4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide
CID 22573526
4-(2-acetylphenoxy)-N-(7-azabicyclo[2.2.1]heptan-2-yl)benzamide
CID 85330831
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide
CID 10068424
N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(2-methoxy-1,3-oxazol-5-yl)oxy]benzamide
CID 85054455
3-amino-N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxybenzamide
CID 59059436
N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 22566087
4-(4-aminophenoxy)-N-(7-azabicyclo[2.2.1]heptan-2-yl)benzamide
CID 85078315
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2,1-benzothiazole-5-carboxamide
CID 91359908
N-(7-azabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 22565865

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide?
The IUPAC name of 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide (CID 154272755) is 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide.
What is the SMILES notation for 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide?
The canonical SMILES for 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide is CC(=O)Nc1ccc(Sc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2)nc1.
What is the InChIKey of 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide?
The InChIKey is MINPUKQFVSMZEB-FHLIZLRMSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-12(25)22-15-5-9-19(21-11-15)27-16-6-2-13(3-7-16)20(26)24-18-10-14-4-8-17(18)23-14/h2-3,5-7,9,11,14,17-18,23H,4,8,10H2,1H3,(H,22,25)(H,24,26)/t14-,17+,18-/m1/s1.
What are the key properties of 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide?
4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 382.49 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 154272755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).