1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol

C23H20N6OS — CID 59473346

IUPAC1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol
SMILESCC1(O)CN(c2ccc(Nc3nc(-c4ccc5scnc5c4)cn4ccnc34)cc2)C1
InChIInChI=1S/C23H20N6OS/c1-23(30)12-29(13-23)17-5-3-16(4-6-17)26-21-22-24-8-9-28(22)11-19(27-21)15-2-7-20-18(10-15)25-14-31-20/h2-11,14,30H,12-13H2,1H3,(H,26,27)
InChIKeyJACYZNJJRPLUMM-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.32
Rot. Bonds4

About 1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol

1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol (PubChem CID 59473346) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol
PubChem CID59473346
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol
SMILESCC1(O)CN(c2ccc(Nc3nc(-c4ccc5scnc5c4)cn4ccnc34)cc2)C1
InChIInChI=1S/C23H20N6OS/c1-23(30)12-29(13-23)17-5-3-16(4-6-17)26-21-22-24-8-9-28(22)11-19(27-21)15-2-7-20-18(10-15)25-14-31-20/h2-11,14,30H,12-13H2,1H3,(H,26,27)
InChIKeyJACYZNJJRPLUMM-UHFFFAOYSA-N
XLogP4.32
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-1-methyl-3H-indol-2-one
CID 153260150
6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one
CID 59473614
1-[4-[[6-(5H-cyclopenta[b]pyridin-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol
CID 147069990
7-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-1H-pyrido[2,3-b][1,4]oxazin-2-one
CID 59473240
(3R)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpyrrolidin-3-ol
CID 59473243
N-[6-(3-aminoquinolin-6-yl)imidazo[1,2-a]pyrazin-8-yl]-1,3-benzothiazol-5-amine
CID 46239666
(3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one
CID 158668845
6-(1,3-benzothiazol-6-yl)-N-(4-ethoxy-3-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473329
1-methyl-5-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3H-indol-2-one
CID 149389474
1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperidin-4-ol
CID 59473526
6-(5-ethyl-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 147813694
1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone
CID 153092073

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol (CID 59473346) is 1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol is CC1(O)CN(c2ccc(Nc3nc(-c4ccc5scnc5c4)cn4ccnc34)cc2)C1.
What is the InChIKey of 1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol?
The InChIKey is JACYZNJJRPLUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS/c1-23(30)12-29(13-23)17-5-3-16(4-6-17)26-21-22-24-8-9-28(22)11-19(27-21)15-2-7-20-18(10-15)25-14-31-20/h2-11,14,30H,12-13H2,1H3,(H,26,27).
What are the key properties of 1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol?
1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol has a molecular weight of 428.52 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(1,3-benzothiazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 59473346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).