N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide

C21H22N6O4S2 — CID 157269587

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide
SMILESNC(=O)c1nccs1.O=C(N[C@H]1CN2CCC1CC2)c1ncc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C17H18N4O3S.C4H4N2OS/c22-16(19-14-10-20-7-5-11(14)6-8-20)17-18-9-15(25-17)12-1-3-13(4-2-12)21(23)24;5-3(7)4-6-1-2-8-4/h1-4,9,11,14H,5-8,10H2,(H,19,22);1-2H,(H2,5,7)/t14-;/m0./s1
InChIKeyAYJNRCJPWWVOBR-UQKRIMTDSA-N
MW486.58 g/mol
LogP2.78
Rot. Bonds5

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide (PubChem CID 157269587) has the molecular formula C21H22N6O4S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide
PubChem CID157269587
Molecular FormulaC21H22N6O4S2
Molecular Weight486.58 g/mol
Exact Mass486.11
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide
SMILESNC(=O)c1nccs1.O=C(N[C@H]1CN2CCC1CC2)c1ncc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C17H18N4O3S.C4H4N2OS/c22-16(19-14-10-20-7-5-11(14)6-8-20)17-18-9-15(25-17)12-1-3-13(4-2-12)21(23)24;5-3(7)4-6-1-2-8-4/h1-4,9,11,14H,5-8,10H2,(H,19,22);1-2H,(H2,5,7)/t14-;/m0./s1
InChIKeyAYJNRCJPWWVOBR-UQKRIMTDSA-N
XLogP2.78
TPSA144.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 18181916
5-(4-acetamidophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18181261
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxyphenyl)-1,3-thiazole-2-carboxamide
CID 10154517
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide
CID 18180833
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide
CID 20815131
5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18181835
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide
CID 115548331
N-(1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-c]pyridine-5-carboxamide
CID 22047030
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 10271460
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 23599499
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide
CID 18180780

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide (CID 157269587) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide is NC(=O)c1nccs1.O=C(N[C@H]1CN2CCC1CC2)c1ncc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide?
The InChIKey is AYJNRCJPWWVOBR-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H18N4O3S.C4H4N2OS/c22-16(19-14-10-20-7-5-11(14)6-8-20)17-18-9-15(25-17)12-1-3-13(4-2-12)21(23)24;5-3(7)4-6-1-2-8-4/h1-4,9,11,14H,5-8,10H2,(H,19,22);1-2H,(H2,5,7)/t14-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide is sourced from PubChem (CID 157269587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).