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

C22H22ClN3O3S — CID 92886804

IUPAC4-[[(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
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1
InChIInChI=1S/C22H22ClN3O3S/c23-18-7-3-15(4-8-18)9-10-24-21(28)17-5-1-16(2-6-17)11-25-12-20(27)26-14-30-13-19(26)22(25)29/h1-8,19H,9-14H2,(H,24,28)/t19-/m1/s1
InChIKeyQWFASNOVLWAIME-LJQANCHMSA-N
MW443.96 g/mol
LogP2.56
Rot. Bonds6

About 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

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 (PubChem CID 92886804) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 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-[2-(4-chlorophenyl)ethyl]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-[2-(4-chlorophenyl)ethyl]benzamide
PubChem CID92886804
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name4-[[(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
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1
InChIInChI=1S/C22H22ClN3O3S/c23-18-7-3-15(4-8-18)9-10-24-21(28)17-5-1-16(2-6-17)11-25-12-20(27)26-14-30-13-19(26)22(25)29/h1-8,19H,9-14H2,(H,24,28)/t19-/m1/s1
InChIKeyQWFASNOVLWAIME-LJQANCHMSA-N
XLogP2.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 52.56
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-[2-(4-chlorophenyl)ethyl]benzamide with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46272369
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-[(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-[(5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl)methyl]-N-(1-phenylethyl)benzamide
CID 46277163
3-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[2-(4-chlorophenyl)ethyl]-4-methoxybenzamide
CID 92721740
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 92721601
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
N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46275416
4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 92722045
N-[2-(4-chlorophenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94773934
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide
CID 92703980

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-[2-(4-chlorophenyl)ethyl]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-[2-(4-chlorophenyl)ethyl]benzamide (CID 92886804) is 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.
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-[2-(4-chlorophenyl)ethyl]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-[2-(4-chlorophenyl)ethyl]benzamide is O=C(NCCc1ccc(Cl)cc1)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1.
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-[2-(4-chlorophenyl)ethyl]benzamide?
The InChIKey is QWFASNOVLWAIME-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c23-18-7-3-15(4-8-18)9-10-24-21(28)17-5-1-16(2-6-17)11-25-12-20(27)26-14-30-13-19(26)22(25)29/h1-8,19H,9-14H2,(H,24,28)/t19-/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-[2-(4-chlorophenyl)ethyl]benzamide?
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 has a molecular weight of 443.96 g/mol, XLogP of 2.56, 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-[2-(4-chlorophenyl)ethyl]benzamide is sourced from PubChem (CID 92886804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).