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

C26H26FN3O3S — CID 66997903

IUPAC5-fluoro-2-methoxy-N-[[(2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCOc1ccc(F)cc1C(=O)NC[C@@H]1C2C[C@H]2CN1C(=O)c1nc(C)sc1-c1cccc(C)c1
InChIInChI=1S/C26H26FN3O3S/c1-14-5-4-6-16(9-14)24-23(29-15(2)34-24)26(32)30-13-17-10-19(17)21(30)12-28-25(31)20-11-18(27)7-8-22(20)33-3/h4-9,11,17,19,21H,10,12-13H2,1-3H3,(H,28,31)/t17-,19?,21+/m0/s1
InChIKeyWHTUZINHDIUWGZ-PRZWFREHSA-N
MW479.58 g/mol
LogP4.47
Rot. Bonds6

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

5-fluoro-2-methoxy-N-[[(2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (PubChem CID 66997903) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-N-[[(2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-methoxy-N-[[(2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
PubChem CID66997903
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Name5-fluoro-2-methoxy-N-[[(2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCOc1ccc(F)cc1C(=O)NC[C@@H]1C2C[C@H]2CN1C(=O)c1nc(C)sc1-c1cccc(C)c1
InChIInChI=1S/C26H26FN3O3S/c1-14-5-4-6-16(9-14)24-23(29-15(2)34-24)26(32)30-13-17-10-19(17)21(30)12-28-25(31)20-11-18(27)7-8-22(20)33-3/h4-9,11,17,19,21H,10,12-13H2,1-3H3,(H,28,31)/t17-,19?,21+/m0/s1
InChIKeyWHTUZINHDIUWGZ-PRZWFREHSA-N
XLogP4.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-N-[[(2S,5R)-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 5-fluoro-2-methoxy-N-[[(2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (CID 66997903) is 5-fluoro-2-methoxy-N-[[(2S,5R)-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 5-fluoro-2-methoxy-N-[[(2S,5R)-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 5-fluoro-2-methoxy-N-[[(2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is COc1ccc(F)cc1C(=O)NC[C@@H]1C2C[C@H]2CN1C(=O)c1nc(C)sc1-c1cccc(C)c1.
What is the InChIKey of 5-fluoro-2-methoxy-N-[[(2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The InChIKey is WHTUZINHDIUWGZ-PRZWFREHSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-14-5-4-6-16(9-14)24-23(29-15(2)34-24)26(32)30-13-17-10-19(17)21(30)12-28-25(31)20-11-18(27)7-8-22(20)33-3/h4-9,11,17,19,21H,10,12-13H2,1-3H3,(H,28,31)/t17-,19?,21+/m0/s1.
What are the key properties of 5-fluoro-2-methoxy-N-[[(2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
5-fluoro-2-methoxy-N-[[(2S,5R)-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 479.58 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-N-[[(2S,5R)-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 66997903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).