2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one

C28H30N4O3S — CID 158487752

About 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one

2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one (PubChem CID 158487752) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one.

Molecular Properties

• Compound Name: 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one
• PubChem CID: 158487752
• Molecular Formula: C28H30N4O3S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.20
• IUPAC Name: 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one
• SMILES: CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCCC5=O)c4)c3)s2)CC1
• InChI: InChI=1S/C28H30N4O3S/c1-32-12-8-21(9-13-32)27-31-17-24(36-27)22-15-23(26(29)30-16-22)35-18-20-5-2-4-19(14-20)7-11-28(34)10-3-6-25(28)33/h2,4-5,14-17,21,34H,3,6,8-10,12-13,18H2,1H3,(H2,29,30)
• InChIKey: YUMYESJWDQYSNA-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one?

The IUPAC name of 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one (CID 158487752) is 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one.

What is the SMILES notation for 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one?

The canonical SMILES for 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCCC5=O)c4)c3)s2)CC1.

What is the InChIKey of 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one?

The InChIKey is YUMYESJWDQYSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-32-12-8-21(9-13-32)27-31-17-24(36-27)22-15-23(26(29)30-16-22)35-18-20-5-2-4-19(14-20)7-11-28(34)10-3-6-25(28)33/h2,4-5,14-17,21,34H,3,6,8-10,12-13,18H2,1H3,(H2,29,30).

What are the key properties of 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one?

2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one has a molecular weight of 502.64 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one is sourced from PubChem (CID 158487752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).