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

C28H34N4OS2 — CID 59208989

IUPAC2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(CC)cc3)cs2)CC1
InChIInChI=1S/C28H34N4OS2/c1-3-5-16-29-28(34)32-17-14-22(15-18-32)27-31-25(19-35-27)26(33)30-24-9-7-6-8-23(24)21-12-10-20(4-2)11-13-21/h6-13,19,22H,3-5,14-18H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyMJVIHCDNCUTZLE-UHFFFAOYSA-N
MW506.74 g/mol
LogP6.48
Rot. Bonds8

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

2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59208989) has the molecular formula C28H34N4OS2 and a molecular weight of 506.74 g/mol. Its IUPAC name is 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59208989
Molecular FormulaC28H34N4OS2
Molecular Weight506.74 g/mol
Exact Mass506.22
IUPAC Name2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(CC)cc3)cs2)CC1
InChIInChI=1S/C28H34N4OS2/c1-3-5-16-29-28(34)32-17-14-22(15-18-32)27-31-25(19-35-27)26(33)30-24-9-7-6-8-23(24)21-12-10-20(4-2)11-13-21/h6-13,19,22H,3-5,14-18H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyMJVIHCDNCUTZLE-UHFFFAOYSA-N
XLogP6.48
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208694
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-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208980
N-[2-(4-ethylphenyl)phenyl]-2-[1-(prop-2-ynylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210081
N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090294
butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59209675
2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 89200258
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide (CID 59208989) is 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide is CCCCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(CC)cc3)cs2)CC1.
What is the InChIKey of 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MJVIHCDNCUTZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4OS2/c1-3-5-16-29-28(34)32-17-14-22(15-18-32)27-31-25(19-35-27)26(33)30-24-9-7-6-8-23(24)21-12-10-20(4-2)11-13-21/h6-13,19,22H,3-5,14-18H2,1-2H3,(H,29,34)(H,30,33).
What are the key properties of 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide?
2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 506.74 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).