tert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate

C16H21N3O2S — CID 123938337

IUPACtert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ncc(-c2ccc(N)cc2)s1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)18-9-8-14-19-10-13(22-14)11-4-6-12(17)7-5-11/h4-7,10H,8-9,17H2,1-3H3,(H,18,20)
InChIKeySVBALBQLNCTESD-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate

tert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 123938337) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID123938337
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nametert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ncc(-c2ccc(N)cc2)s1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)18-9-8-14-19-10-13(22-14)11-4-6-12(17)7-5-11/h4-7,10H,8-9,17H2,1-3H3,(H,18,20)
InChIKeySVBALBQLNCTESD-UHFFFAOYSA-N
XLogP3.46
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate (CID 123938337) is tert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ncc(-c2ccc(N)cc2)s1.
What is the InChIKey of tert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is SVBALBQLNCTESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)18-9-8-14-19-10-13(22-14)11-4-6-12(17)7-5-11/h4-7,10H,8-9,17H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 319.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 123938337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).