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

C17H18ClN3OS2 — CID 18180780

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ncc(Sc2cccc(Cl)c2)s1
InChIInChI=1S/C17H18ClN3OS2/c18-12-2-1-3-13(8-12)23-15-9-19-17(24-15)16(22)20-14-10-21-6-4-11(14)5-7-21/h1-3,8-9,11,14H,4-7,10H2,(H,20,22)
InChIKeyDOXSYAPVCBKIHY-UHFFFAOYSA-N
MW379.94 g/mol
LogP3.77
Rot. Bonds4

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

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide (PubChem CID 18180780) has the molecular formula C17H18ClN3OS2 and a molecular weight of 379.94 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide
PubChem CID18180780
Molecular FormulaC17H18ClN3OS2
Molecular Weight379.94 g/mol
Exact Mass379.06
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ncc(Sc2cccc(Cl)c2)s1
InChIInChI=1S/C17H18ClN3OS2/c18-12-2-1-3-13(8-12)23-15-9-19-17(24-15)16(22)20-14-10-21-6-4-11(14)5-7-21/h1-3,8-9,11,14H,4-7,10H2,(H,20,22)
InChIKeyDOXSYAPVCBKIHY-UHFFFAOYSA-N
XLogP3.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18181835
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
CID 70025854
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 18181916
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide
CID 18383467
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-5-(3-methylphenyl)sulfanyl-1,3-thiazole-2-carboxamide
CID 18181175
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfinylthiophene-2-carboxamide
CID 10178786
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide
CID 18181464
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxyphenyl)-1,3-thiazole-2-carboxamide
CID 10154517
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
CID 20787787
5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18182050
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide
CID 18180833
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide (CID 18180780) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide is O=C(NC1CN2CCC1CC2)c1ncc(Sc2cccc(Cl)c2)s1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide?
The InChIKey is DOXSYAPVCBKIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS2/c18-12-2-1-3-13(8-12)23-15-9-19-17(24-15)16(22)20-14-10-21-6-4-11(14)5-7-21/h1-3,8-9,11,14H,4-7,10H2,(H,20,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide has a molecular weight of 379.94 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 18180780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).