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

C26H25N3O3S — CID 70690040

IUPACN-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNC(=O)c2cccc3occc23)s1
InChIInChI=1S/C26H25N3O3S/c1-17-28-23(18-8-3-2-4-9-18)24(33-17)26(31)29-14-6-5-10-19(29)16-27-25(30)21-11-7-12-22-20(21)13-15-32-22/h2-4,7-9,11-13,15,19H,5-6,10,14,16H2,1H3,(H,27,30)
InChIKeyKYJDZVZDSWHGJA-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.29
Rot. Bonds5

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

N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide (PubChem CID 70690040) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
PubChem CID70690040
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNC(=O)c2cccc3occc23)s1
InChIInChI=1S/C26H25N3O3S/c1-17-28-23(18-8-3-2-4-9-18)24(33-17)26(31)29-14-6-5-10-19(29)16-27-25(30)21-11-7-12-22-20(21)13-15-32-22/h2-4,7-9,11-13,15,19H,5-6,10,14,16H2,1H3,(H,27,30)
InChIKeyKYJDZVZDSWHGJA-UHFFFAOYSA-N
XLogP5.29
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 25195495
CID 25195495
CID 70683741
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CID 70681618
CID 70681618
CID 70685890
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CID 70690042
CID 70690042
CID 70685886
CID 70685886
CID 70696350
CID 70696350
CID 71715782
CID 71715782
CID 77913180
CID 77913180
CID 118753125
CID 118753125
CID 118753126
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CID 46846708
CID 46846708

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?
The IUPAC name of N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide (CID 70690040) is N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide.
What is the SMILES notation for N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?
The canonical SMILES for N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide is Cc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNC(=O)c2cccc3occc23)s1.
What is the InChIKey of N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?
The InChIKey is KYJDZVZDSWHGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-17-28-23(18-8-3-2-4-9-18)24(33-17)26(31)29-14-6-5-10-19(29)16-27-25(30)21-11-7-12-22-20(21)13-15-32-22/h2-4,7-9,11-13,15,19H,5-6,10,14,16H2,1H3,(H,27,30).
What are the key properties of N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?
N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 70690040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).