5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide

C23H17Cl2FN8O2S — CID 162684375

About 5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide

5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide (PubChem CID 162684375) has the molecular formula C23H17Cl2FN8O2S and a molecular weight of 559.41 g/mol. Its IUPAC name is 5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide
• PubChem CID: 162684375
• Molecular Formula: C23H17Cl2FN8O2S
• Molecular Weight: 559.41 g/mol
• Exact Mass: 558.06
• IUPAC Name: 5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide
• SMILES: NC(=O)c1ncc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cc(Cl)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)s1
• InChI: InChI=1S/C23H17Cl2FN8O2S/c24-12-2-4-14(33-9-17(25)31-32-33)19(20(12)26)10-5-11-1-3-15(34(11)18(35)6-10)22-28-7-13(30-22)16-8-29-23(37-16)21(27)36/h2,4,6-9,11,15H,1,3,5H2,(H2,27,36)(H,28,30)/t11-,15+/m1/s1
• InChIKey: ADOLHLBVAOIJGV-ABAIWWIYSA-N
• XLogP: 4.18
• TPSA: 135.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.41
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide (CID 162684375) is 5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide is NC(=O)c1ncc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cc(Cl)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)s1.

What is the InChIKey of 5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide?

The InChIKey is ADOLHLBVAOIJGV-ABAIWWIYSA-N. The full InChI is InChI=1S/C23H17Cl2FN8O2S/c24-12-2-4-14(33-9-17(25)31-32-33)19(20(12)26)10-5-11-1-3-15(34(11)18(35)6-10)22-28-7-13(30-22)16-8-29-23(37-16)21(27)36/h2,4,6-9,11,15H,1,3,5H2,(H2,27,36)(H,28,30)/t11-,15+/m1/s1.

What are the key properties of 5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide?

5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 559.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 162684375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).