N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide

C26H27FN4O3S2 — CID 118618634

About N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide

N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 118618634) has the molecular formula C26H27FN4O3S2 and a molecular weight of 526.66 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide
• PubChem CID: 118618634
• Molecular Formula: C26H27FN4O3S2
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide
• SMILES: CN(CCO)c1nc2sc(C(=O)Nc3ccc(N4CCC(Oc5ccc(F)cc5)CC4)cc3)cc2s1
• InChI: InChI=1S/C26H27FN4O3S2/c1-30(14-15-32)26-29-25-23(36-26)16-22(35-25)24(33)28-18-4-6-19(7-5-18)31-12-10-21(11-13-31)34-20-8-2-17(27)3-9-20/h2-9,16,21,32H,10-15H2,1H3,(H,28,33)
• InChIKey: SVKVEIWHFVNZJO-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide?

The IUPAC name of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 118618634) is N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide.

What is the SMILES notation for N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide?

The canonical SMILES for N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide is CN(CCO)c1nc2sc(C(=O)Nc3ccc(N4CCC(Oc5ccc(F)cc5)CC4)cc3)cc2s1.

What is the InChIKey of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide?

The InChIKey is SVKVEIWHFVNZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3S2/c1-30(14-15-32)26-29-25-23(36-26)16-22(35-25)24(33)28-18-4-6-19(7-5-18)31-12-10-21(11-13-31)34-20-8-2-17(27)3-9-20/h2-9,16,21,32H,10-15H2,1H3,(H,28,33).

What are the key properties of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide?

N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 526.66 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-[2-hydroxyethyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 118618634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).