5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide

C17H20N4OS2 — CID 18181835

IUPAC5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
SMILESNc1ccc(Sc2cnc(C(=O)NC3CN4CCC3CC4)s2)cc1
InChIInChI=1S/C17H20N4OS2/c18-12-1-3-13(4-2-12)23-15-9-19-17(24-15)16(22)20-14-10-21-7-5-11(14)6-8-21/h1-4,9,11,14H,5-8,10,18H2,(H,20,22)
InChIKeyUTUDETIQYCBZNR-UHFFFAOYSA-N
MW360.51 g/mol
LogP2.70
Rot. Bonds4

About 5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide

5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide (PubChem CID 18181835) has the molecular formula C17H20N4OS2 and a molecular weight of 360.51 g/mol. Its IUPAC name is 5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
PubChem CID18181835
Molecular FormulaC17H20N4OS2
Molecular Weight360.51 g/mol
Exact Mass360.11
IUPAC Name5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
SMILESNc1ccc(Sc2cnc(C(=O)NC3CN4CCC3CC4)s2)cc1
InChIInChI=1S/C17H20N4OS2/c18-12-1-3-13(4-2-12)23-15-9-19-17(24-15)16(22)20-14-10-21-7-5-11(14)6-8-21/h1-4,9,11,14H,5-8,10,18H2,(H,20,22)
InChIKeyUTUDETIQYCBZNR-UHFFFAOYSA-N
XLogP2.70
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide
CID 18180780
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 18181916
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
CID 70025854
5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180951
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide
CID 18399885
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide
CID 18383467
5-(4-acetamidophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18181261
5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18182050
5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 10236388
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide
CID 18180833
4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 18337451
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide (CID 18181835) is 5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide is Nc1ccc(Sc2cnc(C(=O)NC3CN4CCC3CC4)s2)cc1.
What is the InChIKey of 5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is UTUDETIQYCBZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS2/c18-12-1-3-13(4-2-12)23-15-9-19-17(24-15)16(22)20-14-10-21-7-5-11(14)6-8-21/h1-4,9,11,14H,5-8,10,18H2,(H,20,22).
What are the key properties of 5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide?
5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 360.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 18181835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).