4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide

C21H23N3O2S — CID 22573526

IUPAC4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide
SMILESCC(=O)Nc1ccc(Sc2ccc(C(=O)NC3CC4CNC3C4)cc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-13(25)23-16-4-8-18(9-5-16)27-17-6-2-15(3-7-17)21(26)24-20-11-14-10-19(20)22-12-14/h2-9,14,19-20,22H,10-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyQTLZRXFKIFPPGH-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.28
Rot. Bonds5

About 4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide

4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide (PubChem CID 22573526) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide.

Molecular Properties

Compound Name4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide
PubChem CID22573526
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide
SMILESCC(=O)Nc1ccc(Sc2ccc(C(=O)NC3CC4CNC3C4)cc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-13(25)23-16-4-8-18(9-5-16)27-17-6-2-15(3-7-17)21(26)24-20-11-14-10-19(20)22-12-14/h2-9,14,19-20,22H,10-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyQTLZRXFKIFPPGH-UHFFFAOYSA-N
XLogP3.28
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-aminophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide
CID 22573762
N-(2-azabicyclo[2.2.1]heptan-6-yl)-4-(3-methoxyphenyl)sulfanylbenzamide
CID 22573441
N-(2-azabicyclo[2.2.1]heptan-6-yl)-4-(2-methoxyphenyl)sulfanylbenzamide
CID 22573263
4-(4-acetylphenoxy)-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide
CID 22573564
5-(4-acetamidophenyl)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-1,3-oxazole-2-carboxamide
CID 22350832
4-(4-aminophenoxy)-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide
CID 22573369
4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
CID 154272755
N-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-5-carboxamide
CID 98096202
N-(2-azabicyclo[2.2.1]heptan-6-yl)-1,3-benzoxazole-5-carboxamide
CID 10214645
4-acetamido-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 104927556
N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide
CID 10125404
N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynylindolizine-6-carboxamide
CID 10171612

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide?
The IUPAC name of 4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide (CID 22573526) is 4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide.
What is the SMILES notation for 4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide?
The canonical SMILES for 4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide is CC(=O)Nc1ccc(Sc2ccc(C(=O)NC3CC4CNC3C4)cc2)cc1.
What is the InChIKey of 4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide?
The InChIKey is QTLZRXFKIFPPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13(25)23-16-4-8-18(9-5-16)27-17-6-2-15(3-7-17)21(26)24-20-11-14-10-19(20)22-12-14/h2-9,14,19-20,22H,10-12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide?
4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide has a molecular weight of 381.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide is sourced from PubChem (CID 22573526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).