tert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate

C11H18N2O2S — CID 11665913

IUPACtert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1nccs1
InChIInChI=1S/C11H18N2O2S/c1-11(2,3)15-10(14)13-6-4-5-9-12-7-8-16-9/h7-8H,4-6H2,1-3H3,(H,13,14)
InChIKeyXHTMTFUGAQMYFM-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.60
Rot. Bonds4

About tert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate

tert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate (PubChem CID 11665913) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is tert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate
PubChem CID11665913
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Nametert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1nccs1
InChIInChI=1S/C11H18N2O2S/c1-11(2,3)15-10(14)13-6-4-5-9-12-7-8-16-9/h7-8H,4-6H2,1-3H3,(H,13,14)
InChIKeyXHTMTFUGAQMYFM-UHFFFAOYSA-N
XLogP2.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate (CID 11665913) is tert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCc1nccs1.
What is the InChIKey of tert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate?
The InChIKey is XHTMTFUGAQMYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-11(2,3)15-10(14)13-6-4-5-9-12-7-8-16-9/h7-8H,4-6H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate?
tert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate has a molecular weight of 242.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1,3-thiazol-2-yl)propyl]carbamate is sourced from PubChem (CID 11665913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).