methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

C23H26ClN5O4S2 — CID 90449628

About methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 90449628) has the molecular formula C23H26ClN5O4S2 and a molecular weight of 536.08 g/mol. Its IUPAC name is methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
• PubChem CID: 90449628
• Molecular Formula: C23H26ClN5O4S2
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.11
• IUPAC Name: methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
• SMILES: COC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(SCCC(=O)N3CCC3)s1)c1ccc(Cl)cc12
• InChI: InChI=1S/C23H26ClN5O4S2/c1-33-22(32)28-9-6-23(13-28)14-29(17-4-3-15(24)11-16(17)23)21(31)26-20-25-12-19(35-20)34-10-5-18(30)27-7-2-8-27/h3-4,11-12H,2,5-10,13-14H2,1H3,(H,25,26,31)
• InChIKey: AFPFZDRSSPYPPC-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The IUPAC name of methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 90449628) is methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

What is the SMILES notation for methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is COC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(SCCC(=O)N3CCC3)s1)c1ccc(Cl)cc12.

What is the InChIKey of methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The InChIKey is AFPFZDRSSPYPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S2/c1-33-22(32)28-9-6-23(13-28)14-29(17-4-3-15(24)11-16(17)23)21(31)26-20-25-12-19(35-20)34-10-5-18(30)27-7-2-8-27/h3-4,11-12H,2,5-10,13-14H2,1H3,(H,25,26,31).

What are the key properties of methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 536.08 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 90449628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).