N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C23H31N3O2S2 — CID 59208894

IUPACN-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCSCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C(C)(C)C)cs2)CC1
InChIInChI=1S/C23H31N3O2S2/c1-5-29-15-20(27)26-12-10-16(11-13-26)22-25-19(14-30-22)21(28)24-18-9-7-6-8-17(18)23(2,3)4/h6-9,14,16H,5,10-13,15H2,1-4H3,(H,24,28)
InChIKeyVOYIIXPCKGPFJA-UHFFFAOYSA-N
MW445.65 g/mol
LogP5.15
Rot. Bonds6

About N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59208894) has the molecular formula C23H31N3O2S2 and a molecular weight of 445.65 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59208894
Molecular FormulaC23H31N3O2S2
Molecular Weight445.65 g/mol
Exact Mass445.19
IUPAC NameN-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCSCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C(C)(C)C)cs2)CC1
InChIInChI=1S/C23H31N3O2S2/c1-5-29-15-20(27)26-12-10-16(11-13-26)22-25-19(14-30-22)21(28)24-18-9-7-6-8-17(18)23(2,3)4/h6-9,14,16H,5,10-13,15H2,1-4H3,(H,24,28)
InChIKeyVOYIIXPCKGPFJA-UHFFFAOYSA-N
XLogP5.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxyethyl 4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59210330
N-(2-tert-butylphenyl)-2-[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210275
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209367
N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59210272
2-[1-(but-2-enylcarbamoyl)piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide
CID 72531406
N-(2-tert-butylphenyl)-2-[1-(2-methylbutyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209425
N-(2-tert-butylphenyl)-2-[1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210295
methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate
CID 59208780
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide
CID 142982658
N-(2-tert-butylphenyl)-2-(1-pent-4-enylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209177
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209521
2-(1-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59208894) is N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CCSCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C(C)(C)C)cs2)CC1.
What is the InChIKey of N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is VOYIIXPCKGPFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S2/c1-5-29-15-20(27)26-12-10-16(11-13-26)22-25-19(14-30-22)21(28)24-18-9-7-6-8-17(18)23(2,3)4/h6-9,14,16H,5,10-13,15H2,1-4H3,(H,24,28).
What are the key properties of N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 445.65 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).