2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide

C26H28N4OS2 — CID 72531337

IUPAC2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
SMILESCC=CCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccccc3)cs2)CC1
InChIInChI=1S/C26H28N4OS2/c1-2-3-15-27-26(32)30-16-13-20(14-17-30)25-29-23(18-33-25)24(31)28-22-12-8-7-11-21(22)19-9-5-4-6-10-19/h2-12,18,20H,13-17H2,1H3,(H,27,32)(H,28,31)
InChIKeyYJLYWTTXPAXJAW-UHFFFAOYSA-N
MW476.67 g/mol
LogP5.69
Rot. Bonds6

About 2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide

2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 72531337) has the molecular formula C26H28N4OS2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID72531337
Molecular FormulaC26H28N4OS2
Molecular Weight476.67 g/mol
Exact Mass476.17
IUPAC Name2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
SMILESCC=CCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccccc3)cs2)CC1
InChIInChI=1S/C26H28N4OS2/c1-2-3-15-27-26(32)30-16-13-20(14-17-30)25-29-23(18-33-25)24(31)28-22-12-8-7-11-21(22)19-9-5-4-6-10-19/h2-12,18,20H,13-17H2,1H3,(H,27,32)(H,28,31)
InChIKeyYJLYWTTXPAXJAW-UHFFFAOYSA-N
XLogP5.69
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209730
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide
CID 142982658
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-chlorophenyl)phenyl]-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090257
N-(2-phenylphenyl)-2-[1-(prop-2-enylcarbamoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209378
2-(1-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983
methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 142982607
N-[2-(4-fluorophenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209586
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide (CID 72531337) is 2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide is CC=CCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccccc3)cs2)CC1.
What is the InChIKey of 2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YJLYWTTXPAXJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS2/c1-2-3-15-27-26(32)30-16-13-20(14-17-30)25-29-23(18-33-25)24(31)28-22-12-8-7-11-21(22)19-9-5-4-6-10-19/h2-12,18,20H,13-17H2,1H3,(H,27,32)(H,28,31).
What are the key properties of 2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide?
2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 476.67 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 72531337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).