2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide

C26H30N4OS2 — CID 59208694

IUPAC2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(CC)cc3)cs2)CC1
InChIInChI=1S/C26H30N4OS2/c1-3-18-9-11-19(12-10-18)21-7-5-6-8-22(21)28-24(31)23-17-33-25(29-23)20-13-15-30(16-14-20)26(32)27-4-2/h5-12,17,20H,3-4,13-16H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyJGWHSHNQBVPFHK-UHFFFAOYSA-N
MW478.69 g/mol
LogP5.70
Rot. Bonds6

About 2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide

2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59208694) has the molecular formula C26H30N4OS2 and a molecular weight of 478.69 g/mol. Its IUPAC name is 2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59208694
Molecular FormulaC26H30N4OS2
Molecular Weight478.69 g/mol
Exact Mass478.19
IUPAC Name2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(CC)cc3)cs2)CC1
InChIInChI=1S/C26H30N4OS2/c1-3-18-9-11-19(12-10-18)21-7-5-6-8-22(21)28-24(31)23-17-33-25(29-23)20-13-15-30(16-14-20)26(32)27-4-2/h5-12,17,20H,3-4,13-16H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyJGWHSHNQBVPFHK-UHFFFAOYSA-N
XLogP5.70
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.69
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208980
2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208989
N-[2-(4-ethylphenyl)phenyl]-2-[1-(prop-2-ynylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210081
N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209556
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209367
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090257
2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209245
N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209045
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-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59209605
N-[2-(4-fluorophenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209586
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 2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide (CID 59208694) is 2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide is CCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(CC)cc3)cs2)CC1.
What is the InChIKey of 2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JGWHSHNQBVPFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS2/c1-3-18-9-11-19(12-10-18)21-7-5-6-8-22(21)28-24(31)23-17-33-25(29-23)20-13-15-30(16-14-20)26(32)27-4-2/h5-12,17,20H,3-4,13-16H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of 2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide?
2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 478.69 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).