N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide

C25H22FN3O3S — CID 67081504

IUPACN-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
SMILESO=C(NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1ncsc1-c1ccccc1F)c1cccc2c1CCO2
InChIInChI=1S/C25H22FN3O3S/c26-19-6-2-1-4-18(19)23-22(28-13-33-23)25(31)29-15(10-14-11-20(14)29)12-27-24(30)17-5-3-7-21-16(17)8-9-32-21/h1-7,13-15,20H,8-12H2,(H,27,30)/t14-,15+,20+/m1/s1
InChIKeyUHBQHFIHJHSUAE-SIFCLUCFSA-N
MW463.53 g/mol
LogP3.92
Rot. Bonds5

About N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide

N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 67081504) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
PubChem CID67081504
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC NameN-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
SMILESO=C(NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1ncsc1-c1ccccc1F)c1cccc2c1CCO2
InChIInChI=1S/C25H22FN3O3S/c26-19-6-2-1-4-18(19)23-22(28-13-33-23)25(31)29-15(10-14-11-20(14)29)12-27-24(30)17-5-3-7-21-16(17)8-9-32-21/h1-7,13-15,20H,8-12H2,(H,27,30)/t14-,15+,20+/m1/s1
InChIKeyUHBQHFIHJHSUAE-SIFCLUCFSA-N
XLogP3.92
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
The IUPAC name of N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (CID 67081504) is N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide.
What is the SMILES notation for N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
The canonical SMILES for N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide is O=C(NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1ncsc1-c1ccccc1F)c1cccc2c1CCO2.
What is the InChIKey of N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
The InChIKey is UHBQHFIHJHSUAE-SIFCLUCFSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c26-19-6-2-1-4-18(19)23-22(28-13-33-23)25(31)29-15(10-14-11-20(14)29)12-27-24(30)17-5-3-7-21-16(17)8-9-32-21/h1-7,13-15,20H,8-12H2,(H,27,30)/t14-,15+,20+/m1/s1.
What are the key properties of N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 67081504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).