2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine

C23H24N4S2 — CID 148502274

IUPAC2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
SMILESc1cc(Nc2ccc3scnc3c2)c2cc([C@H]3CCCN4CCCCC34)sc2n1
InChIInChI=1S/C23H24N4S2/c1-2-10-27-11-3-4-16(20(27)5-1)22-13-17-18(8-9-24-23(17)29-22)26-15-6-7-21-19(12-15)25-14-28-21/h6-9,12-14,16,20H,1-5,10-11H2,(H,24,26)/t16-,20?/m0/s1
InChIKeyMKWNUKWOKKNWJW-DJZRFWRSSA-N
MW420.61 g/mol
LogP6.38
Rot. Bonds3

About 2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine

2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 148502274) has the molecular formula C23H24N4S2 and a molecular weight of 420.61 g/mol. Its IUPAC name is 2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID148502274
Molecular FormulaC23H24N4S2
Molecular Weight420.61 g/mol
Exact Mass420.14
IUPAC Name2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
SMILESc1cc(Nc2ccc3scnc3c2)c2cc([C@H]3CCCN4CCCCC34)sc2n1
InChIInChI=1S/C23H24N4S2/c1-2-10-27-11-3-4-16(20(27)5-1)22-13-17-18(8-9-24-23(17)29-22)26-15-6-7-21-19(12-15)25-14-28-21/h6-9,12-14,16,20H,1-5,10-11H2,(H,24,26)/t16-,20?/m0/s1
InChIKeyMKWNUKWOKKNWJW-DJZRFWRSSA-N
XLogP6.38
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.61
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine with MolForge

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Related Compounds

N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 147157096
N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine
CID 149203346
N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 149006841
N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 151912469
N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 158060573
N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 147630917
N-(1,3-benzothiazol-5-yl)-2-[(3R)-1-propylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 154942255
2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 157138215
N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 149249921
tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 154942293
N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-diethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-diethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1,2-diethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1,2-diethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2S)-2-methyl-2,5-dihydro-1H-pyrrol-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2R)-2-methyl-2,5-dihydro-1H-pyrrol-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine
CID 162153732
1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]azepan-1-yl]ethanone;1-[(4R)-4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]azepan-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-(1-ethylazepan-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(4S)-1-ethylazepan-4-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(4R)-1-ethylazepan-4-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(4S)-1-methylazepan-4-yl]thieno[2,3-b]pyridin-4-amine
CID 158137879

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of 2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine (CID 148502274) is 2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for 2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for 2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine is c1cc(Nc2ccc3scnc3c2)c2cc([C@H]3CCCN4CCCCC34)sc2n1.
What is the InChIKey of 2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is MKWNUKWOKKNWJW-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H24N4S2/c1-2-10-27-11-3-4-16(20(27)5-1)22-13-17-18(8-9-24-23(17)29-22)26-15-6-7-21-19(12-15)25-14-28-21/h6-9,12-14,16,20H,1-5,10-11H2,(H,24,26)/t16-,20?/m0/s1.
What are the key properties of 2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 420.61 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 148502274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).