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

C27H31FN4OS2 — CID 89200258

IUPAC2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=S)N1CCC(c2nc(C(=O)Nc3ccc(F)cc3-c3ccc(C)cc3)cs2)CC1
InChIInChI=1S/C27H31FN4OS2/c1-3-4-13-29-27(34)32-14-11-20(12-15-32)26-31-24(17-35-26)25(33)30-23-10-9-21(28)16-22(23)19-7-5-18(2)6-8-19/h5-10,16-17,20H,3-4,11-15H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyHLUYHRHYZJMEAK-UHFFFAOYSA-N
MW510.70 g/mol
LogP6.36
Rot. Bonds7

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

2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 89200258) has the molecular formula C27H31FN4OS2 and a molecular weight of 510.70 g/mol. Its IUPAC name is 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID89200258
Molecular FormulaC27H31FN4OS2
Molecular Weight510.70 g/mol
Exact Mass510.19
IUPAC Name2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=S)N1CCC(c2nc(C(=O)Nc3ccc(F)cc3-c3ccc(C)cc3)cs2)CC1
InChIInChI=1S/C27H31FN4OS2/c1-3-4-13-29-27(34)32-14-11-20(12-15-32)26-31-24(17-35-26)25(33)30-23-10-9-21(28)16-22(23)19-7-5-18(2)6-8-19/h5-10,16-17,20H,3-4,11-15H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyHLUYHRHYZJMEAK-UHFFFAOYSA-N
XLogP6.36
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 56.36
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

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-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208989
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090256
ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 59209995
N-[2-(4-fluorophenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209586
N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209712
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-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209730
N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090294
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide (CID 89200258) is 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide is CCCCNC(=S)N1CCC(c2nc(C(=O)Nc3ccc(F)cc3-c3ccc(C)cc3)cs2)CC1.
What is the InChIKey of 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HLUYHRHYZJMEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4OS2/c1-3-4-13-29-27(34)32-14-11-20(12-15-32)26-31-24(17-35-26)25(33)30-23-10-9-21(28)16-22(23)19-7-5-18(2)6-8-19/h5-10,16-17,20H,3-4,11-15H2,1-2H3,(H,29,34)(H,30,33).
What are the key properties of 2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide?
2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 510.70 g/mol, XLogP of 6.36, 7 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-[4-fluoro-2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89200258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).