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

C24H21F2N3O2S — CID 24816283

IUPAC4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2ccc(F)cc2)c(-c2cccc(F)c2)s1
InChIInChI=1S/C24H21F2N3O2S/c1-13-28-21(22(32-13)15-3-2-4-18(26)9-15)24(31)29-12-16-10-19(16)20(29)11-27-23(30)14-5-7-17(25)8-6-14/h2-9,16,19-20H,10-12H2,1H3,(H,27,30)/t16-,19-,20-/m1/s1
InChIKeyLHXVJUWPCIEPTR-NSISKUIASA-N
MW453.51 g/mol
LogP4.29
Rot. Bonds5

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

4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (PubChem CID 24816283) has the molecular formula C24H21F2N3O2S and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
PubChem CID24816283
Molecular FormulaC24H21F2N3O2S
Molecular Weight453.51 g/mol
Exact Mass453.13
IUPAC Name4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2ccc(F)cc2)c(-c2cccc(F)c2)s1
InChIInChI=1S/C24H21F2N3O2S/c1-13-28-21(22(32-13)15-3-2-4-18(26)9-15)24(31)29-12-16-10-19(16)20(29)11-27-23(30)14-5-7-17(25)8-6-14/h2-9,16,19-20H,10-12H2,1H3,(H,27,30)/t16-,19-,20-/m1/s1
InChIKeyLHXVJUWPCIEPTR-NSISKUIASA-N
XLogP4.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (CID 24816283) is 4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is Cc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2ccc(F)cc2)c(-c2cccc(F)c2)s1.
What is the InChIKey of 4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The InChIKey is LHXVJUWPCIEPTR-NSISKUIASA-N. The full InChI is InChI=1S/C24H21F2N3O2S/c1-13-28-21(22(32-13)15-3-2-4-18(26)9-15)24(31)29-12-16-10-19(16)20(29)11-27-23(30)14-5-7-17(25)8-6-14/h2-9,16,19-20H,10-12H2,1H3,(H,27,30)/t16-,19-,20-/m1/s1.
What are the key properties of 4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide has a molecular weight of 453.51 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is sourced from PubChem (CID 24816283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).