N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide

C22H31N3O3S2 — CID 59210272

IUPACN-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
SMILESCCCS(=O)(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C(C)(C)C)cs2)CC1
InChIInChI=1S/C22H31N3O3S2/c1-5-14-30(27,28)25-12-10-16(11-13-25)21-24-19(15-29-21)20(26)23-18-9-7-6-8-17(18)22(2,3)4/h6-9,15-16H,5,10-14H2,1-4H3,(H,23,26)
InChIKeySEAALNGMJYCFQM-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.61
Rot. Bonds6

About N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide

N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 59210272) has the molecular formula C22H31N3O3S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID59210272
Molecular FormulaC22H31N3O3S2
Molecular Weight449.64 g/mol
Exact Mass449.18
IUPAC NameN-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
SMILESCCCS(=O)(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C(C)(C)C)cs2)CC1
InChIInChI=1S/C22H31N3O3S2/c1-5-14-30(27,28)25-12-10-16(11-13-25)21-24-19(15-29-21)20(26)23-18-9-7-6-8-17(18)22(2,3)4/h6-9,15-16H,5,10-14H2,1-4H3,(H,23,26)
InChIKeySEAALNGMJYCFQM-UHFFFAOYSA-N
XLogP4.61
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208894
2-methoxyethyl 4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59210330
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-pent-4-enylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209177
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-[3-(furan-2-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210275
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208796
2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 142983062
heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982967

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide (CID 59210272) is N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide is CCCS(=O)(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C(C)(C)C)cs2)CC1.
What is the InChIKey of N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is SEAALNGMJYCFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S2/c1-5-14-30(27,28)25-12-10-16(11-13-25)21-24-19(15-29-21)20(26)23-18-9-7-6-8-17(18)22(2,3)4/h6-9,15-16H,5,10-14H2,1-4H3,(H,23,26).
What are the key properties of N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?
N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 449.64 g/mol, XLogP of 4.61, 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-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59210272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).