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]-3-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C25H24ClN7O2S — CID 90283148

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]-3-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)c(Cl)c2)s1
InChIInChI=1S/C25H24ClN7O2S/c1-13-11-29-25(36-13)31-24(35)14-3-6-17(18(26)10-14)20-21-22(27)28-8-9-32(21)23(30-20)15-2-4-16-5-7-19(34)33(16)12-15/h3,6,8-11,15-16H,2,4-5,7,12H2,1H3,(H2,27,28)(H,29,31,35)/t15-,16+/m1/s1
InChIKeyNIWLGAATSXMFDI-CVEARBPZSA-N
MW522.03 g/mol
LogP4.52
Rot. Bonds4

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]-3-chloro-N-(5-methyl-1,3-thiazol-2-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]-3-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 90283148) has the molecular formula C25H24ClN7O2S and a molecular weight of 522.03 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]-3-chloro-N-(5-methyl-1,3-thiazol-2-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]-3-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID90283148
Molecular FormulaC25H24ClN7O2S
Molecular Weight522.03 g/mol
Exact Mass521.14
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]-3-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)c(Cl)c2)s1
InChIInChI=1S/C25H24ClN7O2S/c1-13-11-29-25(36-13)31-24(35)14-3-6-17(18(26)10-14)20-21-22(27)28-8-9-32(21)23(30-20)15-2-4-16-5-7-19(34)33(16)12-15/h3,6,8-11,15-16H,2,4-5,7,12H2,1H3,(H2,27,28)(H,29,31,35)/t15-,16+/m1/s1
InChIKeyNIWLGAATSXMFDI-CVEARBPZSA-N
XLogP4.52
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-3-chloro-N-(5-methyl-1,3-thiazol-2-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]-3-chloro-N-(5-methyl-1,3-thiazol-2-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]-3-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 90283148) 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]-3-chloro-N-(5-methyl-1,3-thiazol-2-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]-3-chloro-N-(5-methyl-1,3-thiazol-2-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]-3-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)c(Cl)c2)s1.
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]-3-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is NIWLGAATSXMFDI-CVEARBPZSA-N. The full InChI is InChI=1S/C25H24ClN7O2S/c1-13-11-29-25(36-13)31-24(35)14-3-6-17(18(26)10-14)20-21-22(27)28-8-9-32(21)23(30-20)15-2-4-16-5-7-19(34)33(16)12-15/h3,6,8-11,15-16H,2,4-5,7,12H2,1H3,(H2,27,28)(H,29,31,35)/t15-,16+/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]-3-chloro-N-(5-methyl-1,3-thiazol-2-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]-3-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 522.03 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 90283148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).