4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide

C23H25N3O3S — CID 92722827

IUPAC4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide
SMILESC[C@H](CNC(=O)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1)c1ccccc1
InChIInChI=1S/C23H25N3O3S/c1-16(18-5-3-2-4-6-18)11-24-22(28)19-9-7-17(8-10-19)12-25-13-21(27)26-15-30-14-20(26)23(25)29/h2-10,16,20H,11-15H2,1H3,(H,24,28)/t16-,20-/m1/s1
InChIKeyXUIPJGIADHFSSU-OXQOHEQNSA-N
MW423.54 g/mol
LogP2.46
Rot. Bonds6

About 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide

4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide (PubChem CID 92722827) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide.

Molecular Properties

Compound Name4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide
PubChem CID92722827
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide
SMILESC[C@H](CNC(=O)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1)c1ccccc1
InChIInChI=1S/C23H25N3O3S/c1-16(18-5-3-2-4-6-18)11-24-22(28)19-9-7-17(8-10-19)12-25-13-21(27)26-15-30-14-20(26)23(25)29/h2-10,16,20H,11-15H2,1H3,(H,24,28)/t16-,20-/m1/s1
InChIKeyXUIPJGIADHFSSU-OXQOHEQNSA-N
XLogP2.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide with MolForge

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Related Compounds

4-[(5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl)methyl]-N-(1-phenylethyl)benzamide
CID 46277163
4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[2-(4-chlorophenyl)ethyl]benzamide
CID 92886804
4-[(5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 46277155
4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide
CID 92722789
4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide
CID 124769891
4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide
CID 124769892
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide
CID 93061577
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 93061572
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylpropyl)benzamide
CID 133229213
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 92721651
4-methyl-N-[(2R)-2-phenylpropyl]benzamide
CID 9302175
7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
CID 46277185

Frequently Asked Questions

What is the IUPAC name of 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide?
The IUPAC name of 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide (CID 92722827) is 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide.
What is the SMILES notation for 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide?
The canonical SMILES for 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide is C[C@H](CNC(=O)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1)c1ccccc1.
What is the InChIKey of 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide?
The InChIKey is XUIPJGIADHFSSU-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16(18-5-3-2-4-6-18)11-24-22(28)19-9-7-17(8-10-19)12-25-13-21(27)26-15-30-14-20(26)23(25)29/h2-10,16,20H,11-15H2,1H3,(H,24,28)/t16-,20-/m1/s1.
What are the key properties of 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide?
4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide has a molecular weight of 423.54 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide is sourced from PubChem (CID 92722827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).