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

C20H21FN4S2 — CID 154952893

IUPAC4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
SMILESC[C@@H]1NCC[C@H]1C1(C)Cc2c(Nc3ccc4scnc4c3F)ccnc2S1
InChIInChI=1S/C20H21FN4S2/c1-11-13(5-7-22-11)20(2)9-12-14(6-8-23-19(12)27-20)25-15-3-4-16-18(17(15)21)24-10-26-16/h3-4,6,8,10-11,13,22H,5,7,9H2,1-2H3,(H,23,25)/t11-,13+,20?/m0/s1
InChIKeyBCJITHLPEAWEKG-YPVPJACZSA-N
MW400.55 g/mol
LogP4.98
Rot. Bonds3

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

4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine (PubChem CID 154952893) has the molecular formula C20H21FN4S2 and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
PubChem CID154952893
Molecular FormulaC20H21FN4S2
Molecular Weight400.55 g/mol
Exact Mass400.12
IUPAC Name4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
SMILESC[C@@H]1NCC[C@H]1C1(C)Cc2c(Nc3ccc4scnc4c3F)ccnc2S1
InChIInChI=1S/C20H21FN4S2/c1-11-13(5-7-22-11)20(2)9-12-14(6-8-23-19(12)27-20)25-15-3-4-16-18(17(15)21)24-10-26-16/h3-4,6,8,10-11,13,22H,5,7,9H2,1-2H3,(H,23,25)/t11-,13+,20?/m0/s1
InChIKeyBCJITHLPEAWEKG-YPVPJACZSA-N
XLogP4.98
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine with MolForge

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Related Compounds

5-fluoro-N-(4-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 148986920
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
2-[(3R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3S)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol
CID 160562648
5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine
CID 43451381
4,6-difluoro-N-[2-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine;N-[2-[(6S)-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 158512160
5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine
CID 63406027
N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(2S)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 147856453
N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(2R,3S)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 147856451
5-N-(2,2-dimethylcyclopentyl)-1,3-benzothiazole-4,5-diamine
CID 79861399
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
5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine
CID 79352825

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
The IUPAC name of 4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine (CID 154952893) is 4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for 4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
The canonical SMILES for 4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine is C[C@@H]1NCC[C@H]1C1(C)Cc2c(Nc3ccc4scnc4c3F)ccnc2S1.
What is the InChIKey of 4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
The InChIKey is BCJITHLPEAWEKG-YPVPJACZSA-N. The full InChI is InChI=1S/C20H21FN4S2/c1-11-13(5-7-22-11)20(2)9-12-14(6-8-23-19(12)27-20)25-15-3-4-16-18(17(15)21)24-10-26-16/h3-4,6,8,10-11,13,22H,5,7,9H2,1-2H3,(H,23,25)/t11-,13+,20?/m0/s1.
What are the key properties of 4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine has a molecular weight of 400.55 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-methyl-2-[(2S,3R)-2-methylpyrrolidin-3-yl]-3H-thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 154952893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).