2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

C25H25N3O3S — CID 24815676

IUPAC2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2ccccc2O)c1
InChIInChI=1S/C25H25N3O3S/c1-14-6-5-7-16(10-14)23-22(27-15(2)32-23)25(31)28-13-17-11-19(17)20(28)12-26-24(30)18-8-3-4-9-21(18)29/h3-10,17,19-20,29H,11-13H2,1-2H3,(H,26,30)/t17-,19-,20-/m1/s1
InChIKeyFNBAKSXIUCNMRA-MISYRCLQSA-N
MW447.56 g/mol
LogP4.02
Rot. Bonds5

About 2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (PubChem CID 24815676) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
PubChem CID24815676
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2ccccc2O)c1
InChIInChI=1S/C25H25N3O3S/c1-14-6-5-7-16(10-14)23-22(27-15(2)32-23)25(31)28-13-17-11-19(17)20(28)12-26-24(30)18-8-3-4-9-21(18)29/h3-10,17,19-20,29H,11-13H2,1-2H3,(H,26,30)/t17-,19-,20-/m1/s1
InChIKeyFNBAKSXIUCNMRA-MISYRCLQSA-N
XLogP4.02
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The IUPAC name of 2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (CID 24815676) is 2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The canonical SMILES for 2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2ccccc2O)c1.
What is the InChIKey of 2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The InChIKey is FNBAKSXIUCNMRA-MISYRCLQSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-14-6-5-7-16(10-14)23-22(27-15(2)32-23)25(31)28-13-17-11-19(17)20(28)12-26-24(30)18-8-3-4-9-21(18)29/h3-10,17,19-20,29H,11-13H2,1-2H3,(H,26,30)/t17-,19-,20-/m1/s1.
What are the key properties of 2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide has a molecular weight of 447.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is sourced from PubChem (CID 24815676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).