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

C23H25FN4S2 — CID 149006841

IUPACN-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESCC(F)CN1CCC[C@@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)[C@H]1C
InChIInChI=1S/C23H25FN4S2/c1-14(24)12-28-9-3-4-17(15(28)2)22-11-18-19(7-8-25-23(18)30-22)27-16-5-6-21-20(10-16)26-13-29-21/h5-8,10-11,13-15,17H,3-4,9,12H2,1-2H3,(H,25,27)/t14?,15-,17-/m1/s1
InChIKeyQASSJNBHABNRLA-HOSQGPGDSA-N
MW440.61 g/mol
LogP6.58
Rot. Bonds5

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

N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine (PubChem CID 149006841) has the molecular formula C23H25FN4S2 and a molecular weight of 440.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
PubChem CID149006841
Molecular FormulaC23H25FN4S2
Molecular Weight440.61 g/mol
Exact Mass440.15
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESCC(F)CN1CCC[C@@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)[C@H]1C
InChIInChI=1S/C23H25FN4S2/c1-14(24)12-28-9-3-4-17(15(28)2)22-11-18-19(7-8-25-23(18)30-22)27-16-5-6-21-20(10-16)26-13-29-21/h5-8,10-11,13-15,17H,3-4,9,12H2,1-2H3,(H,25,27)/t14?,15-,17-/m1/s1
InChIKeyQASSJNBHABNRLA-HOSQGPGDSA-N
XLogP6.58
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(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-[(2S,3S)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 151912469
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-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine
CID 149203346
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-[(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
N-(1,3-benzothiazol-5-yl)-2-[(3R)-1-propylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 154942255
N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 149249921
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
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 N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The IUPAC name of 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) is N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-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-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine is CC(F)CN1CCC[C@@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)[C@H]1C.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The InChIKey is QASSJNBHABNRLA-HOSQGPGDSA-N. The full InChI is InChI=1S/C23H25FN4S2/c1-14(24)12-28-9-3-4-17(15(28)2)22-11-18-19(7-8-25-23(18)30-22)27-16-5-6-21-20(10-16)26-13-29-21/h5-8,10-11,13-15,17H,3-4,9,12H2,1-2H3,(H,25,27)/t14?,15-,17-/m1/s1.
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine has a molecular weight of 440.61 g/mol, XLogP of 6.58, 5 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-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 149006841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).