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

C21H22N4O2S3 — CID 3872357

IUPAC2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCSc1ccc(CC(=O)N2CCC(c3nc(C(=O)Nc4nccs4)cs3)CC2)cc1
InChIInChI=1S/C21H22N4O2S3/c1-28-16-4-2-14(3-5-16)12-18(26)25-9-6-15(7-10-25)20-23-17(13-30-20)19(27)24-21-22-8-11-29-21/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,22,24,27)
InChIKeyBPZRHEMKYVDRTP-UHFFFAOYSA-N
MW458.63 g/mol
LogP4.52
Rot. Bonds6

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

2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 3872357) has the molecular formula C21H22N4O2S3 and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID3872357
Molecular FormulaC21H22N4O2S3
Molecular Weight458.63 g/mol
Exact Mass458.09
IUPAC Name2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCSc1ccc(CC(=O)N2CCC(c3nc(C(=O)Nc4nccs4)cs3)CC2)cc1
InChIInChI=1S/C21H22N4O2S3/c1-28-16-4-2-14(3-5-16)12-18(26)25-9-6-15(7-10-25)20-23-17(13-30-20)19(27)24-21-22-8-11-29-21/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,22,24,27)
InChIKeyBPZRHEMKYVDRTP-UHFFFAOYSA-N
XLogP4.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3456165
N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4989865
2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N'-(5-methylthiophene-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 4598056
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
N-(2-ethylpyrazol-3-yl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23911402
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(8-hydroxyquinolin-5-yl)-1,3-thiazole-4-carboxamide
CID 3716474
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-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 4999345
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 5178862
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3667430
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4986303

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 3872357) is 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is CSc1ccc(CC(=O)N2CCC(c3nc(C(=O)Nc4nccs4)cs3)CC2)cc1.
What is the InChIKey of 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is BPZRHEMKYVDRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S3/c1-28-16-4-2-14(3-5-16)12-18(26)25-9-6-15(7-10-25)20-23-17(13-30-20)19(27)24-21-22-8-11-29-21/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,22,24,27).
What are the key properties of 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 458.63 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3872357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).