S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C20H26N4O2S2 — CID 56585308

About S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56585308) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

• Compound Name: S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
• PubChem CID: 56585308
• Molecular Formula: C20H26N4O2S2
• Molecular Weight: 418.59 g/mol
• Exact Mass: 418.15
• IUPAC Name: S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
• SMILES: Cc1nc(CN2CCC(C(=O)Nc3ccccc3SC(=O)N(C)C)CC2)cs1
• InChI: InChI=1S/C20H26N4O2S2/c1-14-21-16(13-27-14)12-24-10-8-15(9-11-24)19(25)22-17-6-4-5-7-18(17)28-20(26)23(2)3/h4-7,13,15H,8-12H2,1-3H3,(H,22,25)
• InChIKey: CDEGKYJVQCRBEE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The IUPAC name of S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56585308) is S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

What is the SMILES notation for S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The canonical SMILES for S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is Cc1nc(CN2CCC(C(=O)Nc3ccccc3SC(=O)N(C)C)CC2)cs1.

What is the InChIKey of S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The InChIKey is CDEGKYJVQCRBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-14-21-16(13-27-14)12-24-10-8-15(9-11-24)19(25)22-17-6-4-5-7-18(17)28-20(26)23(2)3/h4-7,13,15H,8-12H2,1-3H3,(H,22,25).

What are the key properties of S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 418.59 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56585308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).