N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine

C21H23FN4S2 — CID 154952873

IUPACN-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine
SMILESC[C@H]1[C@H](C2Cc3c(ncc(F)c3Nc3ccc4scnc4c3)S2)CCCN1C
InChIInChI=1S/C21H23FN4S2/c1-12-14(4-3-7-26(12)2)19-9-15-20(16(22)10-23-21(15)28-19)25-13-5-6-18-17(8-13)24-11-27-18/h5-6,8,10-12,14,19H,3-4,7,9H2,1-2H3,(H,23,25)/t12-,14+,19?/m0/s1
InChIKeyXWRJWOWPHOSUFS-OSHZWXCDSA-N
MW414.58 g/mol
LogP5.32
Rot. Bonds3

About N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine

N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine (PubChem CID 154952873) has the molecular formula C21H23FN4S2 and a molecular weight of 414.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine
PubChem CID154952873
Molecular FormulaC21H23FN4S2
Molecular Weight414.58 g/mol
Exact Mass414.13
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine
SMILESC[C@H]1[C@H](C2Cc3c(ncc(F)c3Nc3ccc4scnc4c3)S2)CCCN1C
InChIInChI=1S/C21H23FN4S2/c1-12-14(4-3-7-26(12)2)19-9-15-20(16(22)10-23-21(15)28-19)25-13-5-6-18-17(8-13)24-11-27-18/h5-6,8,10-12,14,19H,3-4,7,9H2,1-2H3,(H,23,25)/t12-,14+,19?/m0/s1
InChIKeyXWRJWOWPHOSUFS-OSHZWXCDSA-N
XLogP5.32
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine with MolForge

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Related Compounds

N-[2-[(2R,3R)-1-(2-methoxyethyl)-2-methylpiperidin-3-yl]-2,3-dihydrothieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
CID 148608955
N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 159659130
2-[(2R,3S)-1,2-dimethylpiperidin-3-yl]-5-fluoro-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
CID 147824692
N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 149202058
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-methylazepan-4-yl)-1,3-benzothiazole-5-carboxamide
CID 142009418
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-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 158060573
N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-1,3-benzothiazole-5-carboxamide
CID 56754635
N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 147630917
4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91036521
N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-5-carboxamide
CID 131934820

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine (CID 154952873) is N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine is C[C@H]1[C@H](C2Cc3c(ncc(F)c3Nc3ccc4scnc4c3)S2)CCCN1C.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine?
The InChIKey is XWRJWOWPHOSUFS-OSHZWXCDSA-N. The full InChI is InChI=1S/C21H23FN4S2/c1-12-14(4-3-7-26(12)2)19-9-15-20(16(22)10-23-21(15)28-19)25-13-5-6-18-17(8-13)24-11-27-18/h5-6,8,10-12,14,19H,3-4,7,9H2,1-2H3,(H,23,25)/t12-,14+,19?/m0/s1.
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine has a molecular weight of 414.58 g/mol, XLogP of 5.32, 3 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-[(2S,3R)-1,2-dimethylpiperidin-3-yl]-5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 154952873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).