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

C24H30FN3O3S — CID 11684007

IUPAC2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-(oxolan-3-yl)-3-(1,3-thiazol-4-yl)propanamide
SMILESCN(C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12)C1CCOC1
InChIInChI=1S/C24H30FN3O3S/c1-27(21-4-9-30-14-21)23(29)18(10-20-15-32-16-26-20)12-28-7-5-24(6-8-28)22-11-19(25)3-2-17(22)13-31-24/h2-3,11,15-16,18,21H,4-10,12-14H2,1H3
InChIKeyKRSIXVYTNMMERP-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.21
Rot. Bonds6

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

2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-(oxolan-3-yl)-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 11684007) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-(oxolan-3-yl)-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-(oxolan-3-yl)-3-(1,3-thiazol-4-yl)propanamide
PubChem CID11684007
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-(oxolan-3-yl)-3-(1,3-thiazol-4-yl)propanamide
SMILESCN(C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12)C1CCOC1
InChIInChI=1S/C24H30FN3O3S/c1-27(21-4-9-30-14-21)23(29)18(10-20-15-32-16-26-20)12-28-7-5-24(6-8-28)22-11-19(25)3-2-17(22)13-31-24/h2-3,11,15-16,18,21H,4-10,12-14H2,1H3
InChIKeyKRSIXVYTNMMERP-UHFFFAOYSA-N
XLogP3.21
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.21
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-methyl-N-(oxolan-3-yl)-3-(1,3-thiazol-4-yl)propanamide?
The IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-(oxolan-3-yl)-3-(1,3-thiazol-4-yl)propanamide (CID 11684007) is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-(oxolan-3-yl)-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-methyl-N-(oxolan-3-yl)-3-(1,3-thiazol-4-yl)propanamide?
The canonical SMILES for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-(oxolan-3-yl)-3-(1,3-thiazol-4-yl)propanamide is CN(C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12)C1CCOC1.
What is the InChIKey of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-(oxolan-3-yl)-3-(1,3-thiazol-4-yl)propanamide?
The InChIKey is KRSIXVYTNMMERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-27(21-4-9-30-14-21)23(29)18(10-20-15-32-16-26-20)12-28-7-5-24(6-8-28)22-11-19(25)3-2-17(22)13-31-24/h2-3,11,15-16,18,21H,4-10,12-14H2,1H3.
What are the key properties of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-(oxolan-3-yl)-3-(1,3-thiazol-4-yl)propanamide?
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-(oxolan-3-yl)-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 459.59 g/mol, XLogP of 3.21, 6 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-methyl-N-(oxolan-3-yl)-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 11684007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).