tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate

C24H32N2O3S — CID 4996955

IUPACtert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C(=O)N1CCC(c2nc(C(C)(C)C)cs2)CC1
InChIInChI=1S/C24H32N2O3S/c1-23(2,3)19-15-30-20(25-19)16-11-13-26(14-12-16)21(27)17-9-7-8-10-18(17)22(28)29-24(4,5)6/h7-10,15-16H,11-14H2,1-6H3
InChIKeyAOFMUQPLYYJRMG-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.42
Rot. Bonds3

About tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate

tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate (PubChem CID 4996955) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate
PubChem CID4996955
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Nametert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C(=O)N1CCC(c2nc(C(C)(C)C)cs2)CC1
InChIInChI=1S/C24H32N2O3S/c1-23(2,3)19-15-30-20(25-19)16-11-13-26(14-12-16)21(27)17-9-7-8-10-18(17)22(28)29-24(4,5)6/h7-10,15-16H,11-14H2,1-6H3
InChIKeyAOFMUQPLYYJRMG-UHFFFAOYSA-N
XLogP5.42
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide
CID 138994808
N-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-oxopropyl]acetamide
CID 71931180
tert-butyl 4-[4-[(pyridine-2-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3695799
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
CID 3854483
[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone
CID 5224653
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 110289890
2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 68991016
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3731955
N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3824098
tert-butyl 2-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate
CID 3868150
tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66584972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate?
The IUPAC name of tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate (CID 4996955) is tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate is CC(C)(C)OC(=O)c1ccccc1C(=O)N1CCC(c2nc(C(C)(C)C)cs2)CC1.
What is the InChIKey of tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate?
The InChIKey is AOFMUQPLYYJRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-23(2,3)19-15-30-20(25-19)16-11-13-26(14-12-16)21(27)17-9-7-8-10-18(17)22(28)29-24(4,5)6/h7-10,15-16H,11-14H2,1-6H3.
What are the key properties of tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate?
tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate has a molecular weight of 428.60 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 4996955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).