tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C19H33IN6O2S — CID 111083010

About tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111083010) has the molecular formula C19H33IN6O2S and a molecular weight of 536.48 g/mol. Its IUPAC name is tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111083010
• Molecular Formula: C19H33IN6O2S
• Molecular Weight: 536.48 g/mol
• Exact Mass: 536.14
• IUPAC Name: tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
• SMILES: CC(C)(C)OC(=O)N1CCCC(C/N=C(\N)N2CCN(c3nccs3)CC2)C1.I
• InChI: InChI=1S/C19H32N6O2S.HI/c1-19(2,3)27-18(26)25-7-4-5-15(14-25)13-22-16(20)23-8-10-24(11-9-23)17-21-6-12-28-17;/h6,12,15H,4-5,7-11,13-14H2,1-3H3,(H2,20,22);1H
• InChIKey: WZJCRXRKCDFLPZ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 87.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111083010) is tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCCC(C/N=C(\N)N2CCN(c3nccs3)CC2)C1.I.

What is the InChIKey of tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The InChIKey is WZJCRXRKCDFLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2S.HI/c1-19(2,3)27-18(26)25-7-4-5-15(14-25)13-22-16(20)23-8-10-24(11-9-23)17-21-6-12-28-17;/h6,12,15H,4-5,7-11,13-14H2,1-3H3,(H2,20,22);1H.

What are the key properties of tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?

tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 536.48 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111083010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).