N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C22H27N7OS2 — CID 59209268

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCNC(=S)N1CCC(c2nc(C(=O)Nc3cccnc3-n3nc(C)cc3C)cs2)CC1
InChIInChI=1S/C22H27N7OS2/c1-4-23-22(31)28-10-7-16(8-11-28)21-26-18(13-32-21)20(30)25-17-6-5-9-24-19(17)29-15(3)12-14(2)27-29/h5-6,9,12-13,16H,4,7-8,10-11H2,1-3H3,(H,23,31)(H,25,30)
InChIKeyVTAFNKJDEUWUCH-UHFFFAOYSA-N
MW469.64 g/mol
LogP3.67
Rot. Bonds5

About N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59209268) has the molecular formula C22H27N7OS2 and a molecular weight of 469.64 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59209268
Molecular FormulaC22H27N7OS2
Molecular Weight469.64 g/mol
Exact Mass469.17
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCNC(=S)N1CCC(c2nc(C(=O)Nc3cccnc3-n3nc(C)cc3C)cs2)CC1
InChIInChI=1S/C22H27N7OS2/c1-4-23-22(31)28-10-7-16(8-11-28)21-26-18(13-32-21)20(30)25-17-6-5-9-24-19(17)29-15(3)12-14(2)27-29/h5-6,9,12-13,16H,4,7-8,10-11H2,1-3H3,(H,23,31)(H,25,30)
InChIKeyVTAFNKJDEUWUCH-UHFFFAOYSA-N
XLogP3.67
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209180
N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209796
but-3-enyl 4-[4-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59209211
N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(1-pent-4-enylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 89200200
N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209179
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
N-(4-methyl-2-phenylphenyl)-2-[1-(propylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209237
2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209245
methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 142982607
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide
CID 142982658
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-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59209268) is N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CCNC(=S)N1CCC(c2nc(C(=O)Nc3cccnc3-n3nc(C)cc3C)cs2)CC1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is VTAFNKJDEUWUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS2/c1-4-23-22(31)28-10-7-16(8-11-28)21-26-18(13-32-21)20(30)25-17-6-5-9-24-19(17)29-15(3)12-14(2)27-29/h5-6,9,12-13,16H,4,7-8,10-11H2,1-3H3,(H,23,31)(H,25,30).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 469.64 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).