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

C22H28N2O4S — CID 67356745

IUPACtert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1cccc(-c2nc(C3CCCCN3C(=O)OC(C)(C)C)sc2C)c1
InChIInChI=1S/C22H28N2O4S/c1-14-18(15-9-8-10-16(13-15)20(25)27-5)23-19(29-14)17-11-6-7-12-24(17)21(26)28-22(2,3)4/h8-10,13,17H,6-7,11-12H2,1-5H3
InChIKeyCPOGHSCQXBSHNC-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.37
Rot. Bonds3

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

tert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 67356745) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID67356745
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Nametert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1cccc(-c2nc(C3CCCCN3C(=O)OC(C)(C)C)sc2C)c1
InChIInChI=1S/C22H28N2O4S/c1-14-18(15-9-8-10-16(13-15)20(25)27-5)23-19(29-14)17-11-6-7-12-24(17)21(26)28-22(2,3)4/h8-10,13,17H,6-7,11-12H2,1-5H3
InChIKeyCPOGHSCQXBSHNC-UHFFFAOYSA-N
XLogP5.37
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid
CID 125003137
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 175987681
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
CID 156873975
methyl 5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 10542976
tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 91200742
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
tert-butyl 2-(8-methyl-2-phenylquinolin-3-yl)pyrrolidine-1-carboxylate
CID 122441824
2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid
CID 67291340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 67356745) is tert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate is COC(=O)c1cccc(-c2nc(C3CCCCN3C(=O)OC(C)(C)C)sc2C)c1.
What is the InChIKey of tert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is CPOGHSCQXBSHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-14-18(15-9-8-10-16(13-15)20(25)27-5)23-19(29-14)17-11-6-7-12-24(17)21(26)28-22(2,3)4/h8-10,13,17H,6-7,11-12H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 416.54 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67356745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).