N-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide

C26H24FN3O3S — CID 70685890

IUPACN-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
SMILESCc1nc(C(=O)N2CC(F)CC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIInChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-6-3-2-4-7-17)26(32)30-15-18(27)10-11-19(30)14-28-25(31)21-8-5-9-22-20(21)12-13-33-22/h2-9,12-13,18-19H,10-11,14-15H2,1H3,(H,28,31)/t18?,19-/m0/s1
InChIKeyMOXXGRCLAOBXLS-GGYWPGCISA-N
MW477.56 g/mol
LogP5.24
Rot. Bonds5

About N-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide

N-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide (PubChem CID 70685890) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
PubChem CID70685890
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC NameN-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
SMILESCc1nc(C(=O)N2CC(F)CC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIInChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-6-3-2-4-7-17)26(32)30-15-18(27)10-11-19(30)14-28-25(31)21-8-5-9-22-20(21)12-13-33-22/h2-9,12-13,18-19H,10-11,14-15H2,1H3,(H,28,31)/t18?,19-/m0/s1
InChIKeyMOXXGRCLAOBXLS-GGYWPGCISA-N
XLogP5.24
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?
The IUPAC name of N-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide (CID 70685890) is N-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide.
What is the SMILES notation for N-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?
The canonical SMILES for N-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide is Cc1nc(C(=O)N2CC(F)CC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1.
What is the InChIKey of N-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?
The InChIKey is MOXXGRCLAOBXLS-GGYWPGCISA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-6-3-2-4-7-17)26(32)30-15-18(27)10-11-19(30)14-28-25(31)21-8-5-9-22-20(21)12-13-33-22/h2-9,12-13,18-19H,10-11,14-15H2,1H3,(H,28,31)/t18?,19-/m0/s1.
What are the key properties of N-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?
N-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 70685890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).