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-ethyl-1,2,4-thiadiazol-5-yl)benzamide

C25H26N8O2S — CID 76903334

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-ethyl-1,2,4-thiadiazol-5-yl)benzamide
SMILESCCc1nsc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)n1
InChIInChI=1S/C25H26N8O2S/c1-2-18-28-25(36-31-18)30-24(35)15-5-3-14(4-6-15)20-21-22(26)27-11-12-32(21)23(29-20)16-7-8-17-9-10-19(34)33(17)13-16/h3-6,11-12,16-17H,2,7-10,13H2,1H3,(H2,26,27)(H,28,30,31,35)/t16-,17+/m1/s1
InChIKeyJILBIKMHHFNMBM-SJORKVTESA-N
MW502.60 g/mol
LogP3.51
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-ethyl-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-ethyl-1,2,4-thiadiazol-5-yl)benzamide (PubChem CID 76903334) has the molecular formula C25H26N8O2S and a molecular weight of 502.60 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-ethyl-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-ethyl-1,2,4-thiadiazol-5-yl)benzamide
PubChem CID76903334
Molecular FormulaC25H26N8O2S
Molecular Weight502.60 g/mol
Exact Mass502.19
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-ethyl-1,2,4-thiadiazol-5-yl)benzamide
SMILESCCc1nsc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)n1
InChIInChI=1S/C25H26N8O2S/c1-2-18-28-25(36-31-18)30-24(35)15-5-3-14(4-6-15)20-21-22(26)27-11-12-32(21)23(29-20)16-7-8-17-9-10-19(34)33(17)13-16/h3-6,11-12,16-17H,2,7-10,13H2,1H3,(H2,26,27)(H,28,30,31,35)/t16-,17+/m1/s1
InChIKeyJILBIKMHHFNMBM-SJORKVTESA-N
XLogP3.51
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.51
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-ethyl-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-ethyl-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-ethyl-1,2,4-thiadiazol-5-yl)benzamide (CID 76903334) 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-ethyl-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-ethyl-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-ethyl-1,2,4-thiadiazol-5-yl)benzamide is CCc1nsc(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-ethyl-1,2,4-thiadiazol-5-yl)benzamide?
The InChIKey is JILBIKMHHFNMBM-SJORKVTESA-N. The full InChI is InChI=1S/C25H26N8O2S/c1-2-18-28-25(36-31-18)30-24(35)15-5-3-14(4-6-15)20-21-22(26)27-11-12-32(21)23(29-20)16-7-8-17-9-10-19(34)33(17)13-16/h3-6,11-12,16-17H,2,7-10,13H2,1H3,(H2,26,27)(H,28,30,31,35)/t16-,17+/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-ethyl-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-ethyl-1,2,4-thiadiazol-5-yl)benzamide has a molecular weight of 502.60 g/mol, XLogP of 3.51, 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-ethyl-1,2,4-thiadiazol-5-yl)benzamide is sourced from PubChem (CID 76903334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).