3-fluoro-2-methyl-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

C26H26FN3O2S — CID 24816206

IUPAC3-fluoro-2-methyl-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)c2cccc(F)c2C)c1
InChIInChI=1S/C26H26FN3O2S/c1-14-6-4-7-17(10-14)24-23(29-16(3)33-24)26(32)30-13-18-11-20(18)22(30)12-28-25(31)19-8-5-9-21(27)15(19)2/h4-10,18,20,22H,11-13H2,1-3H3,(H,28,31)/t18-,20-,22-/m1/s1
InChIKeyVUTXNHXCVLKCQY-SYYKKAFVSA-N
MW463.58 g/mol
LogP4.76
Rot. Bonds5

About 3-fluoro-2-methyl-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

3-fluoro-2-methyl-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 24816206) has the molecular formula C26H26FN3O2S and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-fluoro-2-methyl-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 Name3-fluoro-2-methyl-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 CID24816206
Molecular FormulaC26H26FN3O2S
Molecular Weight463.58 g/mol
Exact Mass463.17
IUPAC Name3-fluoro-2-methyl-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)c2cccc(F)c2C)c1
InChIInChI=1S/C26H26FN3O2S/c1-14-6-4-7-17(10-14)24-23(29-16(3)33-24)26(32)30-13-18-11-20(18)22(30)12-28-25(31)19-8-5-9-21(27)15(19)2/h4-10,18,20,22H,11-13H2,1-3H3,(H,28,31)/t18-,20-,22-/m1/s1
InChIKeyVUTXNHXCVLKCQY-SYYKKAFVSA-N
XLogP4.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-2-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-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 3-fluoro-2-methyl-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 24816206) is 3-fluoro-2-methyl-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 3-fluoro-2-methyl-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 3-fluoro-2-methyl-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)c2cccc(F)c2C)c1.
What is the InChIKey of 3-fluoro-2-methyl-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 VUTXNHXCVLKCQY-SYYKKAFVSA-N. The full InChI is InChI=1S/C26H26FN3O2S/c1-14-6-4-7-17(10-14)24-23(29-16(3)33-24)26(32)30-13-18-11-20(18)22(30)12-28-25(31)19-8-5-9-21(27)15(19)2/h4-10,18,20,22H,11-13H2,1-3H3,(H,28,31)/t18-,20-,22-/m1/s1.
What are the key properties of 3-fluoro-2-methyl-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?
3-fluoro-2-methyl-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 463.58 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-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 24816206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).