6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide

C27H26FN3O4S — CID 24816210

IUPAC6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cc(F)cc3c2OCOC3)c1
InChIInChI=1S/C27H26FN3O4S/c1-14-4-3-5-16(6-14)25-23(30-15(2)36-25)27(33)31-11-17-8-20(17)22(31)10-29-26(32)21-9-19(28)7-18-12-34-13-35-24(18)21/h3-7,9,17,20,22H,8,10-13H2,1-2H3,(H,29,32)/t17-,20-,22-/m1/s1
InChIKeyXIKAHZQGHJXEIY-NQSCKRDGSA-N
MW507.59 g/mol
LogP4.32
Rot. Bonds5

About 6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide

6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide (PubChem CID 24816210) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is 6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide
PubChem CID24816210
Molecular FormulaC27H26FN3O4S
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC Name6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cc(F)cc3c2OCOC3)c1
InChIInChI=1S/C27H26FN3O4S/c1-14-4-3-5-16(6-14)25-23(30-15(2)36-25)27(33)31-11-17-8-20(17)22(31)10-29-26(32)21-9-19(28)7-18-12-34-13-35-24(18)21/h3-7,9,17,20,22H,8,10-13H2,1-2H3,(H,29,32)/t17-,20-,22-/m1/s1
InChIKeyXIKAHZQGHJXEIY-NQSCKRDGSA-N
XLogP4.32
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide?
The IUPAC name of 6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide (CID 24816210) is 6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide.
What is the SMILES notation for 6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide?
The canonical SMILES for 6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cc(F)cc3c2OCOC3)c1.
What is the InChIKey of 6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide?
The InChIKey is XIKAHZQGHJXEIY-NQSCKRDGSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-14-4-3-5-16(6-14)25-23(30-15(2)36-25)27(33)31-11-17-8-20(17)22(31)10-29-26(32)21-9-19(28)7-18-12-34-13-35-24(18)21/h3-7,9,17,20,22H,8,10-13H2,1-2H3,(H,29,32)/t17-,20-,22-/m1/s1.
What are the key properties of 6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide?
6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4H-1,3-benzodioxine-8-carboxamide is sourced from PubChem (CID 24816210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).