tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate

C13H21N3O4S — CID 86853820

IUPACtert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate
SMILESCc1csc(=O)n1CC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O4S/c1-9-8-21-12(19)16(9)7-10(17)14-5-6-15-11(18)20-13(2,3)4/h8H,5-7H2,1-4H3,(H,14,17)(H,15,18)
InChIKeyRHHLEPIEXTYWJQ-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.86
Rot. Bonds5

About tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate (PubChem CID 86853820) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate
PubChem CID86853820
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Nametert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate
SMILESCc1csc(=O)n1CC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O4S/c1-9-8-21-12(19)16(9)7-10(17)14-5-6-15-11(18)20-13(2,3)4/h8H,5-7H2,1-4H3,(H,14,17)(H,15,18)
InChIKeyRHHLEPIEXTYWJQ-UHFFFAOYSA-N
XLogP0.86
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate (CID 86853820) is tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate is Cc1csc(=O)n1CC(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate?
The InChIKey is RHHLEPIEXTYWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9-8-21-12(19)16(9)7-10(17)14-5-6-15-11(18)20-13(2,3)4/h8H,5-7H2,1-4H3,(H,14,17)(H,15,18).
What are the key properties of tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate has a molecular weight of 315.40 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 86853820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).