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

C25H34FN3O3S — CID 11583734

IUPAC2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide
SMILESCOC(C)(C)CN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C25H34FN3O3S/c1-24(2,31-4)16-28(3)23(30)19(11-21-15-33-17-27-21)13-29-9-7-25(8-10-29)22-12-20(26)6-5-18(22)14-32-25/h5-6,12,15,17,19H,7-11,13-14,16H2,1-4H3
InChIKeyDUVKLLIITLLHLL-UHFFFAOYSA-N
MW475.63 g/mol
LogP3.85
Rot. Bonds8

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

2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 11583734) has the molecular formula C25H34FN3O3S and a molecular weight of 475.63 g/mol. Its IUPAC name is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxy-2-methylpropyl)-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-methoxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide
PubChem CID11583734
Molecular FormulaC25H34FN3O3S
Molecular Weight475.63 g/mol
Exact Mass475.23
IUPAC Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide
SMILESCOC(C)(C)CN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C25H34FN3O3S/c1-24(2,31-4)16-28(3)23(30)19(11-21-15-33-17-27-21)13-29-9-7-25(8-10-29)22-12-20(26)6-5-18(22)14-32-25/h5-6,12,15,17,19H,7-11,13-14,16H2,1-4H3
InChIKeyDUVKLLIITLLHLL-UHFFFAOYSA-N
XLogP3.85
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.85
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-methoxy-2-methylpropyl)-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-methoxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide (CID 11583734) is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxy-2-methylpropyl)-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-methoxy-2-methylpropyl)-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-methoxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide is COC(C)(C)CN(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-methoxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide?
The InChIKey is DUVKLLIITLLHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O3S/c1-24(2,31-4)16-28(3)23(30)19(11-21-15-33-17-27-21)13-29-9-7-25(8-10-29)22-12-20(26)6-5-18(22)14-32-25/h5-6,12,15,17,19H,7-11,13-14,16H2,1-4H3.
What are the key properties of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide?
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-methoxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 475.63 g/mol, XLogP of 3.85, 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-methoxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 11583734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).