ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C25H33N5O5S — CID 168624801

About ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624801) has the molecular formula C25H33N5O5S and a molecular weight of 515.64 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168624801
• Molecular Formula: C25H33N5O5S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.22
• IUPAC Name: ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccc(C(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)cc2)n1
• InChI: InChI=1S/C25H33N5O5S/c1-5-34-21(31)14-20-16-36-23(27-20)29-26-15-17-6-8-18(9-7-17)22(32)30-12-10-19(11-13-30)28-24(33)35-25(2,3)4/h6-9,15-16,19H,5,10-14H2,1-4H3,(H,27,29)(H,28,33)
• InChIKey: GQHMSDDJHCZMTH-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 122.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624801) is ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(C(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)cc2)n1.

What is the InChIKey of ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is GQHMSDDJHCZMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5S/c1-5-34-21(31)14-20-16-36-23(27-20)29-26-15-17-6-8-18(9-7-17)22(32)30-12-10-19(11-13-30)28-24(33)35-25(2,3)4/h6-9,15-16,19H,5,10-14H2,1-4H3,(H,27,29)(H,28,33).

What are the key properties of ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 515.64 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).