N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine

C21H22N4S2 — CID 147630917

IUPACN-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESCCN1CC[C@@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)[C@H]1C
InChIInChI=1S/C21H22N4S2/c1-3-25-9-7-15(13(25)2)20-11-16-17(6-8-22-21(16)27-20)24-14-4-5-19-18(10-14)23-12-26-19/h4-6,8,10-13,15H,3,7,9H2,1-2H3,(H,22,24)/t13-,15-/m1/s1
InChIKeyGFRUXJKLDMGQKF-UKRRQHHQSA-N
MW394.57 g/mol
LogP5.85
Rot. Bonds4

About N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine

N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine (PubChem CID 147630917) has the molecular formula C21H22N4S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine
PubChem CID147630917
Molecular FormulaC21H22N4S2
Molecular Weight394.57 g/mol
Exact Mass394.13
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESCCN1CC[C@@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)[C@H]1C
InChIInChI=1S/C21H22N4S2/c1-3-25-9-7-15(13(25)2)20-11-16-17(6-8-22-21(16)27-20)24-14-4-5-19-18(10-14)23-12-26-19/h4-6,8,10-13,15H,3,7,9H2,1-2H3,(H,22,24)/t13-,15-/m1/s1
InChIKeyGFRUXJKLDMGQKF-UKRRQHHQSA-N
XLogP5.85
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine 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-[(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-(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-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 149006841
N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 149249921
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-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine
CID 149203346
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
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
N-(1,3-benzothiazol-5-yl)-2-[(3R)-1-propylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 154942255
2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol
CID 147038746
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-(6-methyl-1-propyl-3,6-dihydro-2H-pyridin-5-yl)thieno[2,3-b]pyridin-4-amine
CID 154953282

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine (CID 147630917) is N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine is CCN1CC[C@@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)[C@H]1C.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The InChIKey is GFRUXJKLDMGQKF-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H22N4S2/c1-3-25-9-7-15(13(25)2)20-11-16-17(6-8-22-21(16)27-20)24-14-4-5-19-18(10-14)23-12-26-19/h4-6,8,10-13,15H,3,7,9H2,1-2H3,(H,22,24)/t13-,15-/m1/s1.
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine has a molecular weight of 394.57 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 147630917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).