N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide

C18H18ClN3OS — CID 91532839

IUPACN-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide
SMILESO=C(NC1CC2CCC1N2)c1ccc(Sc2cccc(Cl)n2)cc1
InChIInChI=1S/C18H18ClN3OS/c19-16-2-1-3-17(22-16)24-13-7-4-11(5-8-13)18(23)21-15-10-12-6-9-14(15)20-12/h1-5,7-8,12,14-15,20H,6,9-10H2,(H,21,23)
InChIKeyGLTWFVDDZLDUDM-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.51
Rot. Bonds4

About N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide

N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide (PubChem CID 91532839) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide.

Molecular Properties

Compound NameN-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide
PubChem CID91532839
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC NameN-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide
SMILESO=C(NC1CC2CCC1N2)c1ccc(Sc2cccc(Cl)n2)cc1
InChIInChI=1S/C18H18ClN3OS/c19-16-2-1-3-17(22-16)24-13-7-4-11(5-8-13)18(23)21-15-10-12-6-9-14(15)20-12/h1-5,7-8,12,14-15,20H,6,9-10H2,(H,21,23)
InChIKeyGLTWFVDDZLDUDM-UHFFFAOYSA-N
XLogP3.51
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
CID 154272755
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-chloronaphthalene-2-carboxamide
CID 23598729
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide
CID 70027763
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide
CID 90872241
N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride
CID 157248969
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide
CID 10068424
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2,1-benzothiazole-5-carboxamide
CID 91359908
3-amino-N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxybenzamide
CID 59059436
4-(4-aminophenoxy)-N-(7-azabicyclo[2.2.1]heptan-2-yl)benzamide
CID 85078315
N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-chloroindolizine-6-carboxamide
CID 22565743
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-phenylsulfanylthiophene-2-carboxamide
CID 18535408
N-(7-azabicyclo[2.2.1]heptan-2-yl)-8-methoxynaphthalene-2-carboxamide
CID 22243407

Frequently Asked Questions

What is the IUPAC name of N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide?
The IUPAC name of N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide (CID 91532839) is N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide.
What is the SMILES notation for N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide?
The canonical SMILES for N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide is O=C(NC1CC2CCC1N2)c1ccc(Sc2cccc(Cl)n2)cc1.
What is the InChIKey of N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide?
The InChIKey is GLTWFVDDZLDUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c19-16-2-1-3-17(22-16)24-13-7-4-11(5-8-13)18(23)21-15-10-12-6-9-14(15)20-12/h1-5,7-8,12,14-15,20H,6,9-10H2,(H,21,23).
What are the key properties of N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide?
N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide has a molecular weight of 359.88 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide is sourced from PubChem (CID 91532839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).