N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H34N4O2S2 — CID 59208650

IUPACN-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)CNC(=S)N1CCC(c2nc(C(=O)Nc3cc(OC)ccc3-c3ccccc3)cs2)CC1
InChIInChI=1S/C28H34N4O2S2/c1-4-19(2)17-29-28(35)32-14-12-21(13-15-32)27-31-25(18-36-27)26(33)30-24-16-22(34-3)10-11-23(24)20-8-6-5-7-9-20/h5-11,16,18-19,21H,4,12-15,17H2,1-3H3,(H,29,35)(H,30,33)
InChIKeyWLOOGADWEGXZMT-UHFFFAOYSA-N
MW522.74 g/mol
LogP6.17
Rot. Bonds8

About N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59208650) has the molecular formula C28H34N4O2S2 and a molecular weight of 522.74 g/mol. Its IUPAC name is N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59208650
Molecular FormulaC28H34N4O2S2
Molecular Weight522.74 g/mol
Exact Mass522.21
IUPAC NameN-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)CNC(=S)N1CCC(c2nc(C(=O)Nc3cc(OC)ccc3-c3ccccc3)cs2)CC1
InChIInChI=1S/C28H34N4O2S2/c1-4-19(2)17-29-28(35)32-14-12-21(13-15-32)27-31-25(18-36-27)26(33)30-24-16-22(34-3)10-11-23(24)20-8-6-5-7-9-20/h5-11,16,18-19,21H,4,12-15,17H2,1-3H3,(H,29,35)(H,30,33)
InChIKeyWLOOGADWEGXZMT-UHFFFAOYSA-N
XLogP6.17
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.74
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209712
N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209189
N-(5-methoxy-2-phenylphenyl)-2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209312
2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 72531405
2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209245
N-(5-methoxy-2-phenylphenyl)-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209553
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090257
2-[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59210252
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59210058
2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209560
N-(4-methyl-2-phenylphenyl)-2-[1-(propylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209237
2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 72531337

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59208650) is N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CCC(C)CNC(=S)N1CCC(c2nc(C(=O)Nc3cc(OC)ccc3-c3ccccc3)cs2)CC1.
What is the InChIKey of N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is WLOOGADWEGXZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2S2/c1-4-19(2)17-29-28(35)32-14-12-21(13-15-32)27-31-25(18-36-27)26(33)30-24-16-22(34-3)10-11-23(24)20-8-6-5-7-9-20/h5-11,16,18-19,21H,4,12-15,17H2,1-3H3,(H,29,35)(H,30,33).
What are the key properties of N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 522.74 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).