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

C19H20N4OS — CID 59797488

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc2nc(-n3cccc3)sc2c1
InChIInChI=1S/C19H20N4OS/c24-18(20-16-12-22-9-5-13(16)6-10-22)14-3-4-15-17(11-14)25-19(21-15)23-7-1-2-8-23/h1-4,7-8,11,13,16H,5-6,9-10,12H2,(H,20,24)/t16-/m0/s1
InChIKeyWAEVLPXJHBZBEV-INIZCTEOSA-N
MW352.46 g/mol
LogP2.91
Rot. Bonds3

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 59797488) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID59797488
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc2nc(-n3cccc3)sc2c1
InChIInChI=1S/C19H20N4OS/c24-18(20-16-12-22-9-5-13(16)6-10-22)14-3-4-15-17(11-14)25-19(21-15)23-7-1-2-8-23/h1-4,7-8,11,13,16H,5-6,9-10,12H2,(H,20,24)/t16-/m0/s1
InChIKeyWAEVLPXJHBZBEV-INIZCTEOSA-N
XLogP2.91
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylquinoline-6-carboxamide
CID 58932940
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193
N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-5-carboxamide;hydrochloride
CID 66636410
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 23529176
3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18069977
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
CID 10107236
N-(1-azabicyclo[2.2.1]heptan-3-yl)-1-benzothiophene-6-carboxamide
CID 22481780
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 74662376

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 59797488) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1ccc2nc(-n3cccc3)sc2c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is WAEVLPXJHBZBEV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N4OS/c24-18(20-16-12-22-9-5-13(16)6-10-22)14-3-4-15-17(11-14)25-19(21-15)23-7-1-2-8-23/h1-4,7-8,11,13,16H,5-6,9-10,12H2,(H,20,24)/t16-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 59797488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).