1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone

C22H20N4OS2 — CID 148974637

IUPAC1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)[C@@H]1C
InChIInChI=1S/C22H20N4OS2/c1-13-16(4-3-9-26(13)14(2)27)21-11-17-18(7-8-23-22(17)29-21)25-15-5-6-20-19(10-15)24-12-28-20/h4-8,10-13H,3,9H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyPUODVICJLYJYCA-ZDUSSCGKSA-N
MW420.56 g/mol
LogP5.67
Rot. Bonds3

About 1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 148974637) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID148974637
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC Name1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)[C@@H]1C
InChIInChI=1S/C22H20N4OS2/c1-13-16(4-3-9-26(13)14(2)27)21-11-17-18(7-8-23-22(17)29-21)25-15-5-6-20-19(10-15)24-12-28-20/h4-8,10-13H,3,9H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyPUODVICJLYJYCA-ZDUSSCGKSA-N
XLogP5.67
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone 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-(1,3-benzothiazol-5-yl)-2-(6-methyl-1-propyl-3,6-dihydro-2H-pyridin-5-yl)thieno[2,3-b]pyridin-4-amine
CID 154953282
tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149347341
N-(1,3-benzothiazol-5-yl)-2-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;benzyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methyl-2,5-dihydropyrrole-1-carboxylate
CID 158682953
2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid
CID 154953047
tert-butyl 5-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149160360
N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine
CID 149055486
N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 147630917
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
N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 158727856
N-[2-(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
CID 149010198

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 148974637) is 1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)[C@@H]1C.
What is the InChIKey of 1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is PUODVICJLYJYCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-13-16(4-3-9-26(13)14(2)27)21-11-17-18(7-8-23-22(17)29-21)25-15-5-6-20-19(10-15)24-12-28-20/h4-8,10-13H,3,9H2,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of 1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 420.56 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 148974637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).