2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide

C26H29N3O2S3 — CID 3456165

IUPAC2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCSc1ccc(CC(=O)N2CCC(c3nc(C(=O)NCc4ccccc4SC)cs3)CC2)cc1
InChIInChI=1S/C26H29N3O2S3/c1-32-21-9-7-18(8-10-21)15-24(30)29-13-11-19(12-14-29)26-28-22(17-34-26)25(31)27-16-20-5-3-4-6-23(20)33-2/h3-10,17,19H,11-16H2,1-2H3,(H,27,31)
InChIKeyJDGQBGBOQOVIKR-UHFFFAOYSA-N
MW511.74 g/mol
LogP5.47
Rot. Bonds8

About 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide

2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3456165) has the molecular formula C26H29N3O2S3 and a molecular weight of 511.74 g/mol. Its IUPAC name is 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID3456165
Molecular FormulaC26H29N3O2S3
Molecular Weight511.74 g/mol
Exact Mass511.14
IUPAC Name2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCSc1ccc(CC(=O)N2CCC(c3nc(C(=O)NCc4ccccc4SC)cs3)CC2)cc1
InChIInChI=1S/C26H29N3O2S3/c1-32-21-9-7-18(8-10-21)15-24(30)29-13-11-19(12-14-29)26-28-22(17-34-26)25(31)27-16-20-5-3-4-6-23(20)33-2/h3-10,17,19H,11-16H2,1-2H3,(H,27,31)
InChIKeyJDGQBGBOQOVIKR-UHFFFAOYSA-N
XLogP5.47
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.74
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 3872357
2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N'-(5-methylthiophene-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 4598056
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5004948
N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5011218
N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4989865
2-methyl-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 110476240
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
CID 3870448
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazole-4-carboxamide
CID 3701357
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,3-thiazole-4-carboxamide
CID 23819840
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 23909850
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(2-methylpyrazol-3-yl)-1,3-thiazole-4-carboxamide
CID 23762695
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 3702369

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 3456165) is 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide is CSc1ccc(CC(=O)N2CCC(c3nc(C(=O)NCc4ccccc4SC)cs3)CC2)cc1.
What is the InChIKey of 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JDGQBGBOQOVIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S3/c1-32-21-9-7-18(8-10-21)15-24(30)29-13-11-19(12-14-29)26-28-22(17-34-26)25(31)27-16-20-5-3-4-6-23(20)33-2/h3-10,17,19H,11-16H2,1-2H3,(H,27,31).
What are the key properties of 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide?
2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 511.74 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3456165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).