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

C27H31FN4OS2 — CID 59209712

IUPACN-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)CNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C27H31FN4OS2/c1-3-18(2)16-29-27(34)32-14-12-20(13-15-32)26-31-24(17-35-26)25(33)30-23-7-5-4-6-22(23)19-8-10-21(28)11-9-19/h4-11,17-18,20H,3,12-16H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyMCTNTMLWJWZFSF-UHFFFAOYSA-N
MW510.70 g/mol
LogP6.30
Rot. Bonds7

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

N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59209712) has the molecular formula C27H31FN4OS2 and a molecular weight of 510.70 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59209712
Molecular FormulaC27H31FN4OS2
Molecular Weight510.70 g/mol
Exact Mass510.19
IUPAC NameN-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)CNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C27H31FN4OS2/c1-3-18(2)16-29-27(34)32-14-12-20(13-15-32)26-31-24(17-35-26)25(33)30-23-7-5-4-6-22(23)19-8-10-21(28)11-9-19/h4-11,17-18,20H,3,12-16H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyMCTNTMLWJWZFSF-UHFFFAOYSA-N
XLogP6.30
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 ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209586
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090257
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209730
N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208650
N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090218
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
2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209245
N-[2-(4-ethylphenyl)phenyl]-2-[1-(prop-2-ynylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210081
N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-hydroxyhexanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209015
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 N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59209712) is N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CCC(C)CNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is MCTNTMLWJWZFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4OS2/c1-3-18(2)16-29-27(34)32-14-12-20(13-15-32)26-31-24(17-35-26)25(33)30-23-7-5-4-6-22(23)19-8-10-21(28)11-9-19/h4-11,17-18,20H,3,12-16H2,1-2H3,(H,29,34)(H,30,33).
What are the key properties of N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 510.70 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).