5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C23H23F2N9OS — CID 123580991

About 5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 123580991) has the molecular formula C23H23F2N9OS and a molecular weight of 511.56 g/mol. Its IUPAC name is 5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 123580991
• Molecular Formula: C23H23F2N9OS
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.17
• IUPAC Name: 5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
• SMILES: CC1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)sc2N)CC(N)C1n1ccnn1
• InChI: InChI=1S/C23H23F2N9OS/c1-12-10-33(11-15(26)20(12)34-8-7-29-32-34)17-5-6-28-9-16(17)30-22(35)19-21(27)36-23(31-19)18-13(24)3-2-4-14(18)25/h2-9,12,15,20H,10-11,26-27H2,1H3,(H,30,35)
• InChIKey: SORAWJXXOSNVJA-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 140.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 123580991) is 5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is CC1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)sc2N)CC(N)C1n1ccnn1.

What is the InChIKey of 5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is SORAWJXXOSNVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N9OS/c1-12-10-33(11-15(26)20(12)34-8-7-29-32-34)17-5-6-28-9-16(17)30-22(35)19-21(27)36-23(31-19)18-13(24)3-2-4-14(18)25/h2-9,12,15,20H,10-11,26-27H2,1H3,(H,30,35).

What are the key properties of 5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?

5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 511.56 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123580991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).