N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C29H28N4O3S2 — CID 59209553

IUPACN-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2ccccc2)c(NC(=O)c2csc(C3CCN(C(=O)CSc4ccncc4)CC3)n2)c1
InChIInChI=1S/C29H28N4O3S2/c1-36-22-7-8-24(20-5-3-2-4-6-20)25(17-22)31-28(35)26-18-38-29(32-26)21-11-15-33(16-12-21)27(34)19-37-23-9-13-30-14-10-23/h2-10,13-14,17-18,21H,11-12,15-16,19H2,1H3,(H,31,35)
InChIKeyQSXFEWWSAULTIL-UHFFFAOYSA-N
MW544.70 g/mol
LogP5.96
Rot. Bonds8

About N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59209553) has the molecular formula C29H28N4O3S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59209553
Molecular FormulaC29H28N4O3S2
Molecular Weight544.70 g/mol
Exact Mass544.16
IUPAC NameN-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2ccccc2)c(NC(=O)c2csc(C3CCN(C(=O)CSc4ccncc4)CC3)n2)c1
InChIInChI=1S/C29H28N4O3S2/c1-36-22-7-8-24(20-5-3-2-4-6-20)25(17-22)31-28(35)26-18-38-29(32-26)21-11-15-33(16-12-21)27(34)19-37-23-9-13-30-14-10-23/h2-10,13-14,17-18,21H,11-12,15-16,19H2,1H3,(H,31,35)
InChIKeyQSXFEWWSAULTIL-UHFFFAOYSA-N
XLogP5.96
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 72531405
N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209189
2-[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59210252
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59210058
N-(5-methoxy-2-phenylphenyl)-2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209312
N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208650
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209521
2-(1-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983
N-(2-chloro-5-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3752944
2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209245
N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide
CID 142982577
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209367

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59209553) is N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(-c2ccccc2)c(NC(=O)c2csc(C3CCN(C(=O)CSc4ccncc4)CC3)n2)c1.
What is the InChIKey of N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is QSXFEWWSAULTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S2/c1-36-22-7-8-24(20-5-3-2-4-6-20)25(17-22)31-28(35)26-18-38-29(32-26)21-11-15-33(16-12-21)27(34)19-37-23-9-13-30-14-10-23/h2-10,13-14,17-18,21H,11-12,15-16,19H2,1H3,(H,31,35).
What are the key properties of N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 544.70 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).