tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate

C26H31Cl2N3O6S — CID 146668841

About tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 146668841) has the molecular formula C26H31Cl2N3O6S and a molecular weight of 584.52 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate
• PubChem CID: 146668841
• Molecular Formula: C26H31Cl2N3O6S
• Molecular Weight: 584.52 g/mol
• Exact Mass: 583.13
• IUPAC Name: tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2cc(Cl)cc(NC(=O)c3cc(N4CCCS4(=O)=O)ccc3Cl)c2)CC1
• InChI: InChI=1S/C26H31Cl2N3O6S/c1-26(2,3)37-25(33)30-10-7-20(8-11-30)36-21-14-17(27)13-18(15-21)29-24(32)22-16-19(5-6-23(22)28)31-9-4-12-38(31,34)35/h5-6,13-16,20H,4,7-12H2,1-3H3,(H,29,32)
• InChIKey: JSBAXMKQGWVDNV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.52
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate (CID 146668841) is tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(Cl)cc(NC(=O)c3cc(N4CCCS4(=O)=O)ccc3Cl)c2)CC1.

What is the InChIKey of tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate?

The InChIKey is JSBAXMKQGWVDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O6S/c1-26(2,3)37-25(33)30-10-7-20(8-11-30)36-21-14-17(27)13-18(15-21)29-24(32)22-16-19(5-6-23(22)28)31-9-4-12-38(31,34)35/h5-6,13-16,20H,4,7-12H2,1-3H3,(H,29,32).

What are the key properties of tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate?

tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 584.52 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-chloro-5-[[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 146668841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).