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

C16H17N3O2S — CID 53241858

IUPACtert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncsc1C#Cc1cccc(N)c1
InChIInChI=1S/C16H17N3O2S/c1-16(2,3)21-15(20)19-14-13(22-10-18-14)8-7-11-5-4-6-12(17)9-11/h4-6,9-10H,17H2,1-3H3,(H,19,20)
InChIKeyJVGBWBOFNUBWDB-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.47
Rot. Bonds1

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

tert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate (PubChem CID 53241858) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate
PubChem CID53241858
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Nametert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncsc1C#Cc1cccc(N)c1
InChIInChI=1S/C16H17N3O2S/c1-16(2,3)21-15(20)19-14-13(22-10-18-14)8-7-11-5-4-6-12(17)9-11/h4-6,9-10H,17H2,1-3H3,(H,19,20)
InChIKeyJVGBWBOFNUBWDB-UHFFFAOYSA-N
XLogP3.47
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline
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tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate
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tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate
CID 76675786
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
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tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate (CID 53241858) is tert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1ncsc1C#Cc1cccc(N)c1.
What is the InChIKey of tert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate?
The InChIKey is JVGBWBOFNUBWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-16(2,3)21-15(20)19-14-13(22-10-18-14)8-7-11-5-4-6-12(17)9-11/h4-6,9-10H,17H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate?
tert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate has a molecular weight of 315.40 g/mol, XLogP of 3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 53241858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).