tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate

C21H26ClN3O3S — CID 46525028

IUPACtert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)CC1
InChIInChI=1S/C21H26ClN3O3S/c1-21(2,3)28-20(27)25-9-7-15(8-10-25)18(26)24-19-23-13-17(29-19)12-14-5-4-6-16(22)11-14/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,23,24,26)
InChIKeySLFSTGUYYZENQB-UHFFFAOYSA-N
MW435.98 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 46525028) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID46525028
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Nametert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)CC1
InChIInChI=1S/C21H26ClN3O3S/c1-21(2,3)28-20(27)25-9-7-15(8-10-25)18(26)24-19-23-13-17(29-19)12-14-5-4-6-16(22)11-14/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,23,24,26)
InChIKeySLFSTGUYYZENQB-UHFFFAOYSA-N
XLogP4.97
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-(5-benzyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 18130138
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 55495860
1-(4-chlorobenzoyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 30685210
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide
CID 2239682
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054
tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 118980447
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 86974494
tert-butyl 4-[(3-chlorophenyl)methylsulfanylamino]piperidine-1-carboxylate
CID 146340530
tert-butyl 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 60600812
tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118980438
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119278182
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71630261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate (CID 46525028) is tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is SLFSTGUYYZENQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-21(2,3)28-20(27)25-9-7-15(8-10-25)18(26)24-19-23-13-17(29-19)12-14-5-4-6-16(22)11-14/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,23,24,26).
What are the key properties of tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 435.98 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 46525028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).