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

C26H30N4O2S2 — CID 59208980

IUPACN-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=S)NCOC)CC3)n2)cc1
InChIInChI=1S/C26H30N4O2S2/c1-3-18-8-10-19(11-9-18)21-6-4-5-7-22(21)28-24(31)23-16-34-25(29-23)20-12-14-30(15-13-20)26(33)27-17-32-2/h4-11,16,20H,3,12-15,17H2,1-2H3,(H,27,33)(H,28,31)
InChIKeySZNTXFNPOMFSFH-UHFFFAOYSA-N
MW494.69 g/mol
LogP5.28
Rot. Bonds7

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

N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59208980) has the molecular formula C26H30N4O2S2 and a molecular weight of 494.69 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59208980
Molecular FormulaC26H30N4O2S2
Molecular Weight494.69 g/mol
Exact Mass494.18
IUPAC NameN-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=S)NCOC)CC3)n2)cc1
InChIInChI=1S/C26H30N4O2S2/c1-3-18-8-10-19(11-9-18)21-6-4-5-7-22(21)28-24(31)23-16-34-25(29-23)20-12-14-30(15-13-20)26(33)27-17-32-2/h4-11,16,20H,3,12-15,17H2,1-2H3,(H,27,33)(H,28,31)
InChIKeySZNTXFNPOMFSFH-UHFFFAOYSA-N
XLogP5.28
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209245
2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208694
N-[2-(4-fluorophenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209586
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
methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 142982607
N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090294
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209367
ethyl 2-[[4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59209605
butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59209675
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090257

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59208980) is N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CCc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=S)NCOC)CC3)n2)cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is SZNTXFNPOMFSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S2/c1-3-18-8-10-19(11-9-18)21-6-4-5-7-22(21)28-24(31)23-16-34-25(29-23)20-12-14-30(15-13-20)26(33)27-17-32-2/h4-11,16,20H,3,12-15,17H2,1-2H3,(H,27,33)(H,28,31).
What are the key properties of N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 494.69 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).