3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide

C21H24N4O3S — CID 91909693

IUPAC3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide
SMILESCOCCN1C(=O)c2cccn2CC1CNC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C21H24N4O3S/c1-28-12-11-25-15(14-24-10-4-6-17(24)21(25)27)13-22-19(26)8-9-20-23-16-5-2-3-7-18(16)29-20/h2-7,10,15H,8-9,11-14H2,1H3,(H,22,26)
InChIKeyLDFYYCICPFYKQA-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.32
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide (PubChem CID 91909693) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide
PubChem CID91909693
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide
SMILESCOCCN1C(=O)c2cccn2CC1CNC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C21H24N4O3S/c1-28-12-11-25-15(14-24-10-4-6-17(24)21(25)27)13-22-19(26)8-9-20-23-16-5-2-3-7-18(16)29-20/h2-7,10,15H,8-9,11-14H2,1H3,(H,22,26)
InChIKeyLDFYYCICPFYKQA-UHFFFAOYSA-N
XLogP2.32
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide (CID 91909693) is 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide is COCCN1C(=O)c2cccn2CC1CNC(=O)CCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide?
The InChIKey is LDFYYCICPFYKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-28-12-11-25-15(14-24-10-4-6-17(24)21(25)27)13-22-19(26)8-9-20-23-16-5-2-3-7-18(16)29-20/h2-7,10,15H,8-9,11-14H2,1H3,(H,22,26).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide has a molecular weight of 412.52 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide is sourced from PubChem (CID 91909693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).