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

C21H22N4S2 — CID 149203346

IUPACN-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESC[C@@H]1NCCCC[C@H]1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1
InChIInChI=1S/C21H22N4S2/c1-13-15(4-2-3-8-22-13)20-11-16-17(7-9-23-21(16)27-20)25-14-5-6-19-18(10-14)24-12-26-19/h5-7,9-13,15,22H,2-4,8H2,1H3,(H,23,25)/t13-,15+/m0/s1
InChIKeyXFCYDKXQIOALCE-DZGCQCFKSA-N
MW394.57 g/mol
LogP5.90
Rot. Bonds3

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

N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine (PubChem CID 149203346) 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-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine
PubChem CID149203346
Molecular FormulaC21H22N4S2
Molecular Weight394.57 g/mol
Exact Mass394.13
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESC[C@@H]1NCCCC[C@H]1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1
InChIInChI=1S/C21H22N4S2/c1-13-15(4-2-3-8-22-13)20-11-16-17(7-9-23-21(16)27-20)25-14-5-6-19-18(10-14)24-12-26-19/h5-7,9-13,15,22H,2-4,8H2,1H3,(H,23,25)/t13-,15+/m0/s1
InChIKeyXFCYDKXQIOALCE-DZGCQCFKSA-N
XLogP5.90
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 151912469
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
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)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 149202058
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-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 147630917
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-(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
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine (CID 149203346) is N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine is C[C@@H]1NCCCC[C@H]1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine?
The InChIKey is XFCYDKXQIOALCE-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H22N4S2/c1-13-15(4-2-3-8-22-13)20-11-16-17(7-9-23-21(16)27-20)25-14-5-6-19-18(10-14)24-12-26-19/h5-7,9-13,15,22H,2-4,8H2,1H3,(H,23,25)/t13-,15+/m0/s1.
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine has a molecular weight of 394.57 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 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)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 149203346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).