4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide

C26H28N8O2S — CID 76903333

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide
SMILESCC(C)c1nsc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)n1
InChIInChI=1S/C26H28N8O2S/c1-14(2)23-30-26(37-32-23)31-25(36)16-5-3-15(4-6-16)20-21-22(27)28-11-12-33(21)24(29-20)17-7-8-18-9-10-19(35)34(18)13-17/h3-6,11-12,14,17-18H,7-10,13H2,1-2H3,(H2,27,28)(H,30,31,32,36)/t17-,18+/m1/s1
InChIKeyCORSLTGQQFGDCK-MSOLQXFVSA-N
MW516.63 g/mol
LogP4.07
Rot. Bonds5

About 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide (PubChem CID 76903333) has the molecular formula C26H28N8O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide
PubChem CID76903333
Molecular FormulaC26H28N8O2S
Molecular Weight516.63 g/mol
Exact Mass516.21
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide
SMILESCC(C)c1nsc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)n1
InChIInChI=1S/C26H28N8O2S/c1-14(2)23-30-26(37-32-23)31-25(36)16-5-3-15(4-6-16)20-21-22(27)28-11-12-33(21)24(29-20)17-7-8-18-9-10-19(35)34(18)13-17/h3-6,11-12,14,17-18H,7-10,13H2,1-2H3,(H2,27,28)(H,30,31,32,36)/t17-,18+/m1/s1
InChIKeyCORSLTGQQFGDCK-MSOLQXFVSA-N
XLogP4.07
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide?
The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide (CID 76903333) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide is CC(C)c1nsc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)n1.
What is the InChIKey of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide?
The InChIKey is CORSLTGQQFGDCK-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-14(2)23-30-26(37-32-23)31-25(36)16-5-3-15(4-6-16)20-21-22(27)28-11-12-33(21)24(29-20)17-7-8-18-9-10-19(35)34(18)13-17/h3-6,11-12,14,17-18H,7-10,13H2,1-2H3,(H2,27,28)(H,30,31,32,36)/t17-,18+/m1/s1.
What are the key properties of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide has a molecular weight of 516.63 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzamide is sourced from PubChem (CID 76903333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).