3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one

C19H27F3N4O2S — CID 112842852

IUPAC3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)C3CCC(C(F)(F)F)NC3=O)CC2)cs1
InChIInChI=1S/C19H27F3N4O2S/c1-18(2,3)17-23-12(11-29-17)10-25-6-8-26(9-7-25)16(28)13-4-5-14(19(20,21)22)24-15(13)27/h11,13-14H,4-10H2,1-3H3,(H,24,27)
InChIKeyMWAYBQDEFDMIGB-UHFFFAOYSA-N
MW432.51 g/mol
LogP2.54
Rot. Bonds3

About 3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one

3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one (PubChem CID 112842852) has the molecular formula C19H27F3N4O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one.

Molecular Properties

Compound Name3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
PubChem CID112842852
Molecular FormulaC19H27F3N4O2S
Molecular Weight432.51 g/mol
Exact Mass432.18
IUPAC Name3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)C3CCC(C(F)(F)F)NC3=O)CC2)cs1
InChIInChI=1S/C19H27F3N4O2S/c1-18(2,3)17-23-12(11-29-17)10-25-6-8-26(9-7-25)16(28)13-4-5-14(19(20,21)22)24-15(13)27/h11,13-14H,4-10H2,1-3H3,(H,24,27)
InChIKeyMWAYBQDEFDMIGB-UHFFFAOYSA-N
XLogP2.54
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-propylpiperidine-3-carboxamide
CID 49440653
1-(2-amino-2-oxoethyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-3-piperidinecarboxamide
CID 70788417
N-[[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide
CID 53149401
2-methyl-N-({2-[1-(3-methylbutanoyl)piperidin-3-yl]-1,3-thiazol-4-yl}methyl)propanamide
CID 53149422
N-[[2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
CID 53149424
N-({2-[1-(cyclopentylcarbonyl)-3-piperidyl]-1,3-thiazol-4-yl}methyl)-2-methylpropanamide
CID 53149425
N-{[2-(1-butyryl-3-piperidyl)-1,3-thiazol-4-yl]methyl}-2-methylpropanamide
CID 53149435
N-({2-[1-(cyclohexylcarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl}methyl)-2-methylpropanamide
CID 71842083
N-({2-[1-(cyclohexylcarbonyl)-4-piperidyl]-1,3-thiazol-4-yl}methyl)acetamide
CID 53149332
N-({2-[1-(cyclohexylcarbonyl)piperidin-4-yl]-1,3-thiazol-4-yl}methyl)-2-methylpropanamide
CID 53149356
N-[[2-[1-(cyclopropanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
CID 53149426
N-[[2-(1-butanoylpiperidin-3-yl)-1,3-thiazol-4-yl]methyl]cyclobutanecarboxamide
CID 53149451

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one?
The IUPAC name of 3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one (CID 112842852) is 3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one.
What is the SMILES notation for 3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one?
The canonical SMILES for 3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one is CC(C)(C)c1nc(CN2CCN(C(=O)C3CCC(C(F)(F)F)NC3=O)CC2)cs1.
What is the InChIKey of 3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one?
The InChIKey is MWAYBQDEFDMIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2S/c1-18(2,3)17-23-12(11-29-17)10-25-6-8-26(9-7-25)16(28)13-4-5-14(19(20,21)22)24-15(13)27/h11,13-14H,4-10H2,1-3H3,(H,24,27).
What are the key properties of 3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one?
3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one has a molecular weight of 432.51 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 112842852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).