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

C22H23FN4S2 — CID 147157096

IUPACN-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESC[C@@H]1[C@@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCF
InChIInChI=1S/C22H23FN4S2/c1-14-16(3-2-9-27(14)10-7-23)21-12-17-18(6-8-24-22(17)29-21)26-15-4-5-20-19(11-15)25-13-28-20/h4-6,8,11-14,16H,2-3,7,9-10H2,1H3,(H,24,26)/t14-,16+/m1/s1
InChIKeyBVCNJHUMKOVMPH-ZBFHGGJFSA-N
MW426.59 g/mol
LogP6.19
Rot. Bonds5

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

N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine (PubChem CID 147157096) has the molecular formula C22H23FN4S2 and a molecular weight of 426.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
PubChem CID147157096
Molecular FormulaC22H23FN4S2
Molecular Weight426.59 g/mol
Exact Mass426.13
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESC[C@@H]1[C@@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCF
InChIInChI=1S/C22H23FN4S2/c1-14-16(3-2-9-27(14)10-7-23)21-12-17-18(6-8-24-22(17)29-21)26-15-4-5-20-19(11-15)25-13-28-20/h4-6,8,11-14,16H,2-3,7,9-10H2,1H3,(H,24,26)/t14-,16+/m1/s1
InChIKeyBVCNJHUMKOVMPH-ZBFHGGJFSA-N
XLogP6.19
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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
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
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
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-(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
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The IUPAC name of 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) is N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-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,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine is C[C@@H]1[C@@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCF.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The InChIKey is BVCNJHUMKOVMPH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H23FN4S2/c1-14-16(3-2-9-27(14)10-7-23)21-12-17-18(6-8-24-22(17)29-21)26-15-4-5-20-19(11-15)25-13-28-20/h4-6,8,11-14,16H,2-3,7,9-10H2,1H3,(H,24,26)/t14-,16+/m1/s1.
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine has a molecular weight of 426.59 g/mol, XLogP of 6.19, 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,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 147157096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).