N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide

C16H16N4OS — CID 69430716

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide
SMILESN#Cc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)snc2c1
InChIInChI=1S/C16H16N4OS/c17-8-10-1-2-12-13(7-10)19-22-15(12)16(21)18-14-9-20-5-3-11(14)4-6-20/h1-2,7,11,14H,3-6,9H2,(H,18,21)/t14-/m1/s1
InChIKeyKLGHARRSOFCBOR-CQSZACIVSA-N
MW312.40 g/mol
LogP1.99
Rot. Bonds2

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide (PubChem CID 69430716) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide
PubChem CID69430716
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide
SMILESN#Cc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)snc2c1
InChIInChI=1S/C16H16N4OS/c17-8-10-1-2-12-13(7-10)19-22-15(12)16(21)18-14-9-20-5-3-11(14)4-6-20/h1-2,7,11,14H,3-6,9H2,(H,18,21)/t14-/m1/s1
InChIKeyKLGHARRSOFCBOR-CQSZACIVSA-N
XLogP1.99
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-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

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide
CID 69431817
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide
CID 69425971
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide
CID 70138519
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(5-cyano-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride
CID 70073352
N-(1-azabicyclo[2.2.1]heptan-3-yl)-6-cyanoisoquinoline-3-carboxamide
CID 22243610
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide
CID 18181357
3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile
CID 58578024
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide
CID 73069346
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide
CID 22243256
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1,3,4-oxadiazol-2-yl)oxy]benzamide
CID 18383743

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide (CID 69430716) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide is N#Cc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)snc2c1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide?
The InChIKey is KLGHARRSOFCBOR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16N4OS/c17-8-10-1-2-12-13(7-10)19-22-15(12)16(21)18-14-9-20-5-3-11(14)4-6-20/h1-2,7,11,14H,3-6,9H2,(H,18,21)/t14-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide is sourced from PubChem (CID 69430716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).