2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide

C23H30FN3O3S — CID 11597516

IUPAC2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide
SMILESCOCCN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C23H30FN3O3S/c1-26(9-10-29-2)22(28)18(11-20-15-31-16-25-20)13-27-7-5-23(6-8-27)21-12-19(24)4-3-17(21)14-30-23/h3-4,12,15-16,18H,5-11,13-14H2,1-2H3
InChIKeyRIOXSTHIGUIVNV-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.07
Rot. Bonds8

About 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide

2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 11597516) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide
PubChem CID11597516
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide
SMILESCOCCN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C23H30FN3O3S/c1-26(9-10-29-2)22(28)18(11-20-15-31-16-25-20)13-27-7-5-23(6-8-27)21-12-19(24)4-3-17(21)14-30-23/h3-4,12,15-16,18H,5-11,13-14H2,1-2H3
InChIKeyRIOXSTHIGUIVNV-UHFFFAOYSA-N
XLogP3.07
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide?
The IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide (CID 11597516) is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide.
What is the SMILES notation for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide?
The canonical SMILES for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide is COCCN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12.
What is the InChIKey of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide?
The InChIKey is RIOXSTHIGUIVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-26(9-10-29-2)22(28)18(11-20-15-31-16-25-20)13-27-7-5-23(6-8-27)21-12-19(24)4-3-17(21)14-30-23/h3-4,12,15-16,18H,5-11,13-14H2,1-2H3.
What are the key properties of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide?
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 447.58 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 11597516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).