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

C29H32FN5O3S2 — CID 118618833

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

N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-morpholin-4-ylethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 118618833) has the molecular formula C29H32FN5O3S2 and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-morpholin-4-ylethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-morpholin-4-ylethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide
• PubChem CID: 118618833
• Molecular Formula: C29H32FN5O3S2
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.19
• IUPAC Name: N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-morpholin-4-ylethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCC(Oc3ccc(F)cc3)CC2)cc1)c1cc2sc(NCCN3CCOCC3)nc2s1
• InChI: InChI=1S/C29H32FN5O3S2/c30-20-1-7-23(8-2-20)38-24-9-12-35(13-10-24)22-5-3-21(4-6-22)32-27(36)25-19-26-28(39-25)33-29(40-26)31-11-14-34-15-17-37-18-16-34/h1-8,19,24H,9-18H2,(H,31,33)(H,32,36)
• InChIKey: BEXGUEMYCOFVTH-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-morpholin-4-ylethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide?

The IUPAC name of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-morpholin-4-ylethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 118618833) is N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide?

The canonical SMILES for N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-morpholin-4-ylethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide is O=C(Nc1ccc(N2CCC(Oc3ccc(F)cc3)CC2)cc1)c1cc2sc(NCCN3CCOCC3)nc2s1.

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

The InChIKey is BEXGUEMYCOFVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3S2/c30-20-1-7-23(8-2-20)38-24-9-12-35(13-10-24)22-5-3-21(4-6-22)32-27(36)25-19-26-28(39-25)33-29(40-26)31-11-14-34-15-17-37-18-16-34/h1-8,19,24H,9-18H2,(H,31,33)(H,32,36).

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

N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-morpholin-4-ylethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 581.74 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-morpholin-4-ylethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 118618833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).