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

C28H27N3O3S — CID 67081335

IUPACN-[[(1S,3S,5S)-2-(2-cyclopropyl-5-phenyl-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-c1ccccc1)c1cccc2c1CCO2
InChIInChI=1S/C28H27N3O3S/c32-26(21-7-4-8-23-20(21)11-12-34-23)29-15-19-13-18-14-22(18)31(19)28(33)24-25(16-5-2-1-3-6-16)35-27(30-24)17-9-10-17/h1-8,17-19,22H,9-15H2,(H,29,32)/t18-,19+,22+/m1/s1
InChIKeySIVQOBQHQUNAIJ-DXIQSLLYSA-N
MW485.61 g/mol
LogP4.66
Rot. Bonds6

About N-[[(1S,3S,5S)-2-(2-cyclopropyl-5-phenyl-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-phenyl-1,3-thiazole-4-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 67081335) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[[(1S,3S,5S)-2-(2-cyclopropyl-5-phenyl-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-phenyl-1,3-thiazole-4-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
PubChem CID67081335
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC NameN-[[(1S,3S,5S)-2-(2-cyclopropyl-5-phenyl-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-c1ccccc1)c1cccc2c1CCO2
InChIInChI=1S/C28H27N3O3S/c32-26(21-7-4-8-23-20(21)11-12-34-23)29-15-19-13-18-14-22(18)31(19)28(33)24-25(16-5-2-1-3-6-16)35-27(30-24)17-9-10-17/h1-8,17-19,22H,9-15H2,(H,29,32)/t18-,19+,22+/m1/s1
InChIKeySIVQOBQHQUNAIJ-DXIQSLLYSA-N
XLogP4.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,3S,5S)-2-(2-cyclopropyl-5-phenyl-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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Related Compounds

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
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
N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
CID 25147776
[(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67081507
N-[[(1S,3S,5S)-2-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 67081244
N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
CID 67081374
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 25121757
4-methyl-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67081577
N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
CID 25182669
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 25121765
N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide
CID 67081148
[(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67285918

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S,5S)-2-(2-cyclopropyl-5-phenyl-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-phenyl-1,3-thiazole-4-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (CID 67081335) is N-[[(1S,3S,5S)-2-(2-cyclopropyl-5-phenyl-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-phenyl-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-phenyl-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-c1ccccc1)c1cccc2c1CCO2.
What is the InChIKey of N-[[(1S,3S,5S)-2-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
The InChIKey is SIVQOBQHQUNAIJ-DXIQSLLYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c32-26(21-7-4-8-23-20(21)11-12-34-23)29-15-19-13-18-14-22(18)31(19)28(33)24-25(16-5-2-1-3-6-16)35-27(30-24)17-9-10-17/h1-8,17-19,22H,9-15H2,(H,29,32)/t18-,19+,22+/m1/s1.
What are the key properties of N-[[(1S,3S,5S)-2-(2-cyclopropyl-5-phenyl-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-phenyl-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 485.61 g/mol, XLogP of 4.66, 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-phenyl-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 67081335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).