4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one

C19H20N6O3S — CID 165015884

IUPAC4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one
SMILESCn1c(Nc2nc3nccnc3s2)nc2cc(C(=O)CCCOCCO)ccc21
InChIInChI=1S/C19H20N6O3S/c1-25-14-5-4-12(15(27)3-2-9-28-10-8-26)11-13(14)22-18(25)24-19-23-16-17(29-19)21-7-6-20-16/h4-7,11,26H,2-3,8-10H2,1H3,(H,20,22,23,24)
InChIKeyAIHPPFHPFLHWPJ-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.69
Rot. Bonds9

About 4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one

4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one (PubChem CID 165015884) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one
PubChem CID165015884
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one
SMILESCn1c(Nc2nc3nccnc3s2)nc2cc(C(=O)CCCOCCO)ccc21
InChIInChI=1S/C19H20N6O3S/c1-25-14-5-4-12(15(27)3-2-9-28-10-8-26)11-13(14)22-18(25)24-19-23-16-17(29-19)21-7-6-20-16/h4-7,11,26H,2-3,8-10H2,1H3,(H,20,22,23,24)
InChIKeyAIHPPFHPFLHWPJ-UHFFFAOYSA-N
XLogP2.69
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-{[4-(2,7-Dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)ethanone
CID 1239383
1-(3-{[4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)ethanone hydrobromide
CID 702675
Cambridge id 5933358
CID 2877409
1-[2-[(5,6-Difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one
CID 58397461
1-[2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-methoxybutan-1-one
CID 58397481
4-Ethoxy-1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397503
4-(2-Hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397556
4-Hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397559
1-[2-[(5,6-Difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one
CID 58397686
4-Ethoxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397719
4-(2-Methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397724
1-[2-[(5-Fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-methoxybutan-1-one
CID 58397734

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one?
The IUPAC name of 4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one (CID 165015884) is 4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one.
What is the SMILES notation for 4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one?
The canonical SMILES for 4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one is Cn1c(Nc2nc3nccnc3s2)nc2cc(C(=O)CCCOCCO)ccc21.
What is the InChIKey of 4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one?
The InChIKey is AIHPPFHPFLHWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-25-14-5-4-12(15(27)3-2-9-28-10-8-26)11-13(14)22-18(25)24-19-23-16-17(29-19)21-7-6-20-16/h4-7,11,26H,2-3,8-10H2,1H3,(H,20,22,23,24).
What are the key properties of 4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one?
4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one has a molecular weight of 412.48 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-1-[1-methyl-2-([1,3]thiazolo[4,5-b]pyrazin-2-ylamino)benzimidazol-5-yl]butan-1-one is sourced from PubChem (CID 165015884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).