5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole

C23H28ClN5S2 — CID 24758481

IUPAC5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole
SMILESCc1nc(C)c(-c2nnc(SCCCN3CCC4(CCc5cc(Cl)ccc54)C3)n2C)s1
InChIInChI=1S/C23H28ClN5S2/c1-15-20(31-16(2)25-15)21-26-27-22(28(21)3)30-12-4-10-29-11-9-23(14-29)8-7-17-13-18(24)5-6-19(17)23/h5-6,13H,4,7-12,14H2,1-3H3
InChIKeyYANOQHGMWHDKKI-UHFFFAOYSA-N
MW474.10 g/mol
LogP5.28
Rot. Bonds6

About 5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole

5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole (PubChem CID 24758481) has the molecular formula C23H28ClN5S2 and a molecular weight of 474.10 g/mol. Its IUPAC name is 5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole
PubChem CID24758481
Molecular FormulaC23H28ClN5S2
Molecular Weight474.10 g/mol
Exact Mass473.15
IUPAC Name5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole
SMILESCc1nc(C)c(-c2nnc(SCCCN3CCC4(CCc5cc(Cl)ccc54)C3)n2C)s1
InChIInChI=1S/C23H28ClN5S2/c1-15-20(31-16(2)25-15)21-26-27-22(28(21)3)30-12-4-10-29-11-9-23(14-29)8-7-17-13-18(24)5-6-19(17)23/h5-6,13H,4,7-12,14H2,1-3H3
InChIKeyYANOQHGMWHDKKI-UHFFFAOYSA-N
XLogP5.28
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.10
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole?
The IUPAC name of 5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole (CID 24758481) is 5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole.
What is the SMILES notation for 5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole?
The canonical SMILES for 5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole is Cc1nc(C)c(-c2nnc(SCCCN3CCC4(CCc5cc(Cl)ccc54)C3)n2C)s1.
What is the InChIKey of 5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole?
The InChIKey is YANOQHGMWHDKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5S2/c1-15-20(31-16(2)25-15)21-26-27-22(28(21)3)30-12-4-10-29-11-9-23(14-29)8-7-17-13-18(24)5-6-19(17)23/h5-6,13H,4,7-12,14H2,1-3H3.
What are the key properties of 5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole?
5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole has a molecular weight of 474.10 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(6-chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole is sourced from PubChem (CID 24758481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).