2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide

C22H28FN3O2S — CID 11517295

IUPAC2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide
SMILESCN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCCc1cc(F)ccc12
InChIInChI=1S/C22H28FN3O2S/c1-25(2)21(27)17(12-19-14-29-15-24-19)13-26-8-6-22(7-9-26)20-4-3-18(23)11-16(20)5-10-28-22/h3-4,11,14-15,17H,5-10,12-13H2,1-2H3
InChIKeyLNOZPCZTVDQTCN-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.09
Rot. Bonds5

About 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide

2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 11517295) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide
PubChem CID11517295
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide
SMILESCN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCCc1cc(F)ccc12
InChIInChI=1S/C22H28FN3O2S/c1-25(2)21(27)17(12-19-14-29-15-24-19)13-26-8-6-22(7-9-26)20-4-3-18(23)11-16(20)5-10-28-22/h3-4,11,14-15,17H,5-10,12-13H2,1-2H3
InChIKeyLNOZPCZTVDQTCN-UHFFFAOYSA-N
XLogP3.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide?
The IUPAC name of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide (CID 11517295) is 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide.
What is the SMILES notation for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide?
The canonical SMILES for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide is CN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCCc1cc(F)ccc12.
What is the InChIKey of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide?
The InChIKey is LNOZPCZTVDQTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-25(2)21(27)17(12-19-14-29-15-24-19)13-26-8-6-22(7-9-26)20-4-3-18(23)11-16(20)5-10-28-22/h3-4,11,14-15,17H,5-10,12-13H2,1-2H3.
What are the key properties of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide?
2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 417.55 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 11517295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).