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

C₂₂H₂₃F₂N₅O₂S — CID 59455640

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

N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59455640) has the molecular formula C₂₂H₂₃F₂N₅O₂S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 59455640
• Molecular Formula: C₂₂H₂₃F₂N₅O₂S
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.15
• IUPAC Name: N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
• SMILES: CC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)ccc(O)c3F)n2)C1
• InChI: InChI=1S/C22H23F2N5O2S/c1-2-12-7-13(25)10-29(9-12)17-5-6-26-8-15(17)27-21(31)16-11-32-22(28-16)19-14(23)3-4-18(30)20(19)24/h3-6,8,11-13,30H,2,7,9-10,25H2,1H3,(H,27,31)/t12-,13+/m1/s1
• InChIKey: WEAPBVYBODKTCW-OLZOCXBDSA-N
• XLogP: 4.00
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide (CID 59455640) is N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide is CC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)ccc(O)c3F)n2)C1.

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

The InChIKey is WEAPBVYBODKTCW-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-2-12-7-13(25)10-29(9-12)17-5-6-26-8-15(17)27-21(31)16-11-32-22(28-16)19-14(23)3-4-18(30)20(19)24/h3-6,8,11-13,30H,2,7,9-10,25H2,1H3,(H,27,31)/t12-,13+/m1/s1.

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

N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59455640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59455640 — identifiers, structure, computed properties (public domain)

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