ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate

C27H30N4O3S2 — CID 59209995

IUPACethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N1CCC(c2nc(C(=O)Nc3ccc(C)cc3-c3ccccc3)cs2)CC1
InChIInChI=1S/C27H30N4O3S2/c1-3-34-24(32)16-28-27(35)31-13-11-20(12-14-31)26-30-23(17-36-26)25(33)29-22-10-9-18(2)15-21(22)19-7-5-4-6-8-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3,(H,28,35)(H,29,33)
InChIKeyYYZWBKOQSAMXNH-UHFFFAOYSA-N
MW522.70 g/mol
LogP4.99
Rot. Bonds7

About ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate

ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate (PubChem CID 59209995) has the molecular formula C27H30N4O3S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
PubChem CID59209995
Molecular FormulaC27H30N4O3S2
Molecular Weight522.70 g/mol
Exact Mass522.18
IUPAC Nameethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N1CCC(c2nc(C(=O)Nc3ccc(C)cc3-c3ccccc3)cs2)CC1
InChIInChI=1S/C27H30N4O3S2/c1-3-34-24(32)16-28-27(35)31-13-11-20(12-14-31)26-30-23(17-36-26)25(33)29-22-10-9-18(2)15-21(22)19-7-5-4-6-8-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3,(H,28,35)(H,29,33)
InChIKeyYYZWBKOQSAMXNH-UHFFFAOYSA-N
XLogP4.99
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.70
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate with MolForge

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Related Compounds

N-(4-methyl-2-phenylphenyl)-2-[1-(propylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209237
methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 142982607
ethyl 2-[[4-[4-[(2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59210159
2-[1-(3-acetamidopropanoyl)piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209887
methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
CID 59209024
2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59208884
2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209245
ethyl 2-[[4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59209605
2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 89200258
2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 72531337
2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208694
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210130

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate (CID 59209995) is ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate is CCOC(=O)CNC(=S)N1CCC(c2nc(C(=O)Nc3ccc(C)cc3-c3ccccc3)cs2)CC1.
What is the InChIKey of ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate?
The InChIKey is YYZWBKOQSAMXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S2/c1-3-34-24(32)16-28-27(35)31-13-11-20(12-14-31)26-30-23(17-36-26)25(33)29-22-10-9-18(2)15-21(22)19-7-5-4-6-8-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3,(H,28,35)(H,29,33).
What are the key properties of ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate?
ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate has a molecular weight of 522.70 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate is sourced from PubChem (CID 59209995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).