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

C28H26FN3O3S — CID 67081298

IUPACN-[[(1S,3S,5S)-2-[2-cyclopropyl-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)c1nc(C2CC2)sc1-c1ccccc1F)c1cccc2c1CCO2
InChIInChI=1S/C28H26FN3O3S/c29-21-6-2-1-4-20(21)25-24(31-27(36-25)15-8-9-15)28(34)32-17(12-16-13-22(16)32)14-30-26(33)19-5-3-7-23-18(19)10-11-35-23/h1-7,15-17,22H,8-14H2,(H,30,33)/t16-,17+,22+/m1/s1
InChIKeyDGPQYYMFHNHJFI-JLHGSKIFSA-N
MW503.60 g/mol
LogP4.79
Rot. Bonds6

About N-[[(1S,3S,5S)-2-[2-cyclopropyl-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-[2-cyclopropyl-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 67081298) has the molecular formula C28H26FN3O3S and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[[(1S,3S,5S)-2-[2-cyclopropyl-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-[2-cyclopropyl-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 CID67081298
Molecular FormulaC28H26FN3O3S
Molecular Weight503.60 g/mol
Exact Mass503.17
IUPAC NameN-[[(1S,3S,5S)-2-[2-cyclopropyl-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)c1nc(C2CC2)sc1-c1ccccc1F)c1cccc2c1CCO2
InChIInChI=1S/C28H26FN3O3S/c29-21-6-2-1-4-20(21)25-24(31-27(36-25)15-8-9-15)28(34)32-17(12-16-13-22(16)32)14-30-26(33)19-5-3-7-23-18(19)10-11-35-23/h1-7,15-17,22H,8-14H2,(H,30,33)/t16-,17+,22+/m1/s1
InChIKeyDGPQYYMFHNHJFI-JLHGSKIFSA-N
XLogP4.79
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,3S,5S)-2-[2-cyclopropyl-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-[2-cyclopropyl-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-[2-cyclopropyl-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 67081298) is N-[[(1S,3S,5S)-2-[2-cyclopropyl-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-[2-cyclopropyl-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-[2-cyclopropyl-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)c1nc(C2CC2)sc1-c1ccccc1F)c1cccc2c1CCO2.
What is the InChIKey of N-[[(1S,3S,5S)-2-[2-cyclopropyl-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 DGPQYYMFHNHJFI-JLHGSKIFSA-N. The full InChI is InChI=1S/C28H26FN3O3S/c29-21-6-2-1-4-20(21)25-24(31-27(36-25)15-8-9-15)28(34)32-17(12-16-13-22(16)32)14-30-26(33)19-5-3-7-23-18(19)10-11-35-23/h1-7,15-17,22H,8-14H2,(H,30,33)/t16-,17+,22+/m1/s1.
What are the key properties of N-[[(1S,3S,5S)-2-[2-cyclopropyl-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-[2-cyclopropyl-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 503.60 g/mol, XLogP of 4.79, 6 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-[2-cyclopropyl-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 67081298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).