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

C26H24FN3O4S — CID 118753126

IUPACN-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide
SMILESCc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3oc(O)cc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H24FN3O4S/c1-15-29-23(24(35-15)16-8-10-17(27)11-9-16)26(33)30-12-3-2-5-18(30)14-28-25(32)19-6-4-7-21-20(19)13-22(31)34-21/h4,6-11,13,18,31H,2-3,5,12,14H2,1H3,(H,28,32)/t18-/m0/s1
InChIKeyHXLKJUZPBMMLQH-SFHVURJKSA-N
MW493.56 g/mol
LogP5.13
Rot. Bonds5

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

N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide (PubChem CID 118753126) has the molecular formula C26H24FN3O4S and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide
PubChem CID118753126
Molecular FormulaC26H24FN3O4S
Molecular Weight493.56 g/mol
Exact Mass493.15
IUPAC NameN-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide
SMILESCc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3oc(O)cc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H24FN3O4S/c1-15-29-23(24(35-15)16-8-10-17(27)11-9-16)26(33)30-12-3-2-5-18(30)14-28-25(32)19-6-4-7-21-20(19)13-22(31)34-21/h4,6-11,13,18,31H,2-3,5,12,14H2,1H3,(H,28,32)/t18-/m0/s1
InChIKeyHXLKJUZPBMMLQH-SFHVURJKSA-N
XLogP5.13
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide?
The IUPAC name of N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide (CID 118753126) is N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide?
The canonical SMILES for N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide is Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3oc(O)cc23)c(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide?
The InChIKey is HXLKJUZPBMMLQH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24FN3O4S/c1-15-29-23(24(35-15)16-8-10-17(27)11-9-16)26(33)30-12-3-2-5-18(30)14-28-25(32)19-6-4-7-21-20(19)13-22(31)34-21/h4,6-11,13,18,31H,2-3,5,12,14H2,1H3,(H,28,32)/t18-/m0/s1.
What are the key properties of N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide?
N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-carboxamide is sourced from PubChem (CID 118753126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).