5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide

C23H26F2N6O2S — CID 51001895

About 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 51001895) has the molecular formula C23H26F2N6O2S and a molecular weight of 488.56 g/mol. Its IUPAC name is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 51001895
• Molecular Formula: C23H26F2N6O2S
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.18
• IUPAC Name: 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide
• SMILES: CCCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCC[C@H](N)C3)c(N)s2)c1F
• InChI: InChI=1S/C23H26F2N6O2S/c1-2-10-33-17-6-5-14(24)18(19(17)25)23-30-20(21(27)34-23)22(32)29-15-11-28-8-7-16(15)31-9-3-4-13(26)12-31/h5-8,11,13H,2-4,9-10,12,26-27H2,1H3,(H,29,32)/t13-/m0/s1
• InChIKey: KUJVCADVGJBRAA-ZDUSSCGKSA-N
• XLogP: 4.03
• TPSA: 119.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide (CID 51001895) is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide is CCCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCC[C@H](N)C3)c(N)s2)c1F.

What is the InChIKey of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is KUJVCADVGJBRAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26F2N6O2S/c1-2-10-33-17-6-5-14(24)18(19(17)25)23-30-20(21(27)34-23)22(32)29-15-11-28-8-7-16(15)31-9-3-4-13(26)12-31/h5-8,11,13H,2-4,9-10,12,26-27H2,1H3,(H,29,32)/t13-/m0/s1.

What are the key properties of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide?

5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 488.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 51001895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).