N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide

C18H23N3OS2 — CID 22573639

IUPACN-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide
SMILESO=C(NC1CC2CCN(CC2)C1)c1ccc(SN2CC=CS2)cc1
InChIInChI=1S/C18H23N3OS2/c22-18(19-16-12-14-6-9-20(13-16)10-7-14)15-2-4-17(5-3-15)24-21-8-1-11-23-21/h1-5,11,14,16H,6-10,12-13H2,(H,19,22)
InChIKeyGAVLXIJNWPUYLC-UHFFFAOYSA-N
MW361.54 g/mol
LogP3.39
Rot. Bonds4

About N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide

N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide (PubChem CID 22573639) has the molecular formula C18H23N3OS2 and a molecular weight of 361.54 g/mol. Its IUPAC name is N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide
PubChem CID22573639
Molecular FormulaC18H23N3OS2
Molecular Weight361.54 g/mol
Exact Mass361.13
IUPAC NameN-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide
SMILESO=C(NC1CC2CCN(CC2)C1)c1ccc(SN2CC=CS2)cc1
InChIInChI=1S/C18H23N3OS2/c22-18(19-16-12-14-6-9-20(13-16)10-7-14)15-2-4-17(5-3-15)24-21-8-1-11-23-21/h1-5,11,14,16H,6-10,12-13H2,(H,19,22)
InChIKeyGAVLXIJNWPUYLC-UHFFFAOYSA-N
XLogP3.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide
CID 22573257
4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide
CID 22573724
N-(1-azabicyclo[3.2.1]octan-3-yl)-4-phenylsulfanylbenzamide
CID 22573759
3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide
CID 22573271
N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(1,3-thiazol-5-ylsulfanyl)benzamide
CID 22573621
N-(1-azabicyclo[3.2.2]nonan-3-yl)-1-benzothiophene-5-carboxamide
CID 22481698
N-(1-azabicyclo[3.2.2]nonan-3-yl)-1-benzothiophene-6-carboxamide
CID 22481751
N-(1-azabicyclo[3.2.1]octan-3-yl)-4-(1,3-thiazol-2-yloxy)benzamide
CID 22573531
N-(1-azabicyclo[3.2.1]octan-3-yl)-4-(4-methylfuran-2-yl)oxybenzamide
CID 22573755
N-(1-azabicyclo[3.2.2]nonan-3-yl)-7-methoxynaphthalene-2-carboxamide
CID 22243566
5-amino-N-(1-azabicyclo[3.2.2]nonan-3-yl)naphthalene-2-carboxamide
CID 22243655
N-(1-azabicyclo[3.2.1]octan-3-yl)-4-[(5-methoxy-1,3-oxazol-2-yl)sulfanyl]benzamide
CID 22573515

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide?
The IUPAC name of N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide (CID 22573639) is N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide.
What is the SMILES notation for N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide?
The canonical SMILES for N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide is O=C(NC1CC2CCN(CC2)C1)c1ccc(SN2CC=CS2)cc1.
What is the InChIKey of N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide?
The InChIKey is GAVLXIJNWPUYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS2/c22-18(19-16-12-14-6-9-20(13-16)10-7-14)15-2-4-17(5-3-15)24-21-8-1-11-23-21/h1-5,11,14,16H,6-10,12-13H2,(H,19,22).
What are the key properties of N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide?
N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide has a molecular weight of 361.54 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide is sourced from PubChem (CID 22573639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).