N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide

C26H30N6O4S — CID 67258705

About N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide

N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide (PubChem CID 67258705) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide
• PubChem CID: 67258705
• Molecular Formula: C26H30N6O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.20
• IUPAC Name: N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cc(Nc2nccc(OC3CCN(C(C)=O)CC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
• InChI: InChI=1S/C26H30N6O4S/c1-16(33)29-19-12-18(22-15-28-24(37-22)26(35)7-3-8-26)13-20(14-19)30-25-27-9-4-23(31-25)36-21-5-10-32(11-6-21)17(2)34/h4,9,12-15,21,35H,3,5-8,10-11H2,1-2H3,(H,29,33)(H,27,30,31)
• InChIKey: VOCCRAXMQCLWAS-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide?

The IUPAC name of N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide (CID 67258705) is N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide is CC(=O)Nc1cc(Nc2nccc(OC3CCN(C(C)=O)CC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1.

What is the InChIKey of N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide?

The InChIKey is VOCCRAXMQCLWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-16(33)29-19-12-18(22-15-28-24(37-22)26(35)7-3-8-26)13-20(14-19)30-25-27-9-4-23(31-25)36-21-5-10-32(11-6-21)17(2)34/h4,9,12-15,21,35H,3,5-8,10-11H2,1-2H3,(H,29,33)(H,27,30,31).

What are the key properties of N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide?

N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide has a molecular weight of 522.63 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 67258705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).