[5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate

C24H32FN5O2S2 — CID 91569461

About [5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate

[5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate (PubChem CID 91569461) has the molecular formula C24H32FN5O2S2 and a molecular weight of 505.69 g/mol. Its IUPAC name is [5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate
• PubChem CID: 91569461
• Molecular Formula: C24H32FN5O2S2
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.20
• IUPAC Name: [5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate
• SMILES: CCN(CC)C1CCN(C(=O)Oc2cc(F)ccc2C=C2SC(N3CCNCC3)=NC2=S)CC1
• InChI: InChI=1S/C24H32FN5O2S2/c1-3-28(4-2)19-7-11-30(12-8-19)24(31)32-20-16-18(25)6-5-17(20)15-21-22(33)27-23(34-21)29-13-9-26-10-14-29/h5-6,15-16,19,26H,3-4,7-14H2,1-2H3
• InChIKey: IJHDPBADCCFWLY-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 60.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate?

The IUPAC name of [5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate (CID 91569461) is [5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate.

What is the SMILES notation for [5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate?

The canonical SMILES for [5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate is CCN(CC)C1CCN(C(=O)Oc2cc(F)ccc2C=C2SC(N3CCNCC3)=NC2=S)CC1.

What is the InChIKey of [5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate?

The InChIKey is IJHDPBADCCFWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O2S2/c1-3-28(4-2)19-7-11-30(12-8-19)24(31)32-20-16-18(25)6-5-17(20)15-21-22(33)27-23(34-21)29-13-9-26-10-14-29/h5-6,15-16,19,26H,3-4,7-14H2,1-2H3.

What are the key properties of [5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate?

[5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate has a molecular weight of 505.69 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 91569461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).