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

C12H18N2O3S — CID 165462641

IUPACtert-butyl N-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1ccns1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)17-11(16)13-7-4-5-9(15)10-6-8-14-18-10/h6,8H,4-5,7H2,1-3H3,(H,13,16)
InChIKeyYLKPAKRWIQTVAK-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.63
Rot. Bonds5

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

tert-butyl N-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate (PubChem CID 165462641) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate
PubChem CID165462641
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nametert-butyl N-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1ccns1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)17-11(16)13-7-4-5-9(15)10-6-8-14-18-10/h6,8H,4-5,7H2,1-3H3,(H,13,16)
InChIKeyYLKPAKRWIQTVAK-UHFFFAOYSA-N
XLogP2.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate (CID 165462641) is tert-butyl N-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)c1ccns1.
What is the InChIKey of tert-butyl N-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate?
The InChIKey is YLKPAKRWIQTVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,3)17-11(16)13-7-4-5-9(15)10-6-8-14-18-10/h6,8H,4-5,7H2,1-3H3,(H,13,16).
What are the key properties of tert-butyl N-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate?
tert-butyl N-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate has a molecular weight of 270.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-(1,2-thiazol-5-yl)butyl]carbamate is sourced from PubChem (CID 165462641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).