butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C28H33N3O3S — CID 59209675

IUPACbutyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(CC)cc3)cs2)CC1
InChIInChI=1S/C28H33N3O3S/c1-3-5-18-34-28(33)31-16-14-22(15-17-31)27-30-25(19-35-27)26(32)29-24-9-7-6-8-23(24)21-12-10-20(4-2)11-13-21/h6-13,19,22H,3-5,14-18H2,1-2H3,(H,29,32)
InChIKeyMKZAWZCTXCZTOV-UHFFFAOYSA-N
MW491.66 g/mol
LogP6.74
Rot. Bonds8

About butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 59209675) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID59209675
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Namebutyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(CC)cc3)cs2)CC1
InChIInChI=1S/C28H33N3O3S/c1-3-5-18-34-28(33)31-16-14-22(15-17-31)27-30-25(19-35-27)26(32)29-24-9-7-6-8-23(24)21-12-10-20(4-2)11-13-21/h6-13,19,22H,3-5,14-18H2,1-2H3,(H,29,32)
InChIKeyMKZAWZCTXCZTOV-UHFFFAOYSA-N
XLogP6.74
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208989
butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59209500
N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209045
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209367
2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208694
ethyl 2-[[4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59209605
N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208980
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210143
N-[2-(4-ethylphenyl)phenyl]-2-[1-(prop-2-ynylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210081
2-(1-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983
N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209556
N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-hydroxyhexanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209015

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 59209675) is butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(CC)cc3)cs2)CC1.
What is the InChIKey of butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is MKZAWZCTXCZTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-3-5-18-34-28(33)31-16-14-22(15-17-31)27-30-25(19-35-27)26(32)29-24-9-7-6-8-23(24)21-12-10-20(4-2)11-13-21/h6-13,19,22H,3-5,14-18H2,1-2H3,(H,29,32).
What are the key properties of butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 491.66 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59209675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).