tert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate

C12H19N3O3S — CID 47453269

IUPACtert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate
SMILESCc1ncsc1C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H19N3O3S/c1-8-9(19-7-15-8)10(16)13-5-6-14-11(17)18-12(2,3)4/h7H,5-6H2,1-4H3,(H,13,16)(H,14,17)
InChIKeyXXYKAAWHQSHNBQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.71
Rot. Bonds4

About tert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate

tert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate (PubChem CID 47453269) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate
PubChem CID47453269
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Nametert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate
SMILESCc1ncsc1C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H19N3O3S/c1-8-9(19-7-15-8)10(16)13-5-6-14-11(17)18-12(2,3)4/h7H,5-6H2,1-4H3,(H,13,16)(H,14,17)
InChIKeyXXYKAAWHQSHNBQ-UHFFFAOYSA-N
XLogP1.71
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
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-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate (CID 47453269) is tert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate is Cc1ncsc1C(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate?
The InChIKey is XXYKAAWHQSHNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8-9(19-7-15-8)10(16)13-5-6-14-11(17)18-12(2,3)4/h7H,5-6H2,1-4H3,(H,13,16)(H,14,17).
What are the key properties of tert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate?
tert-butyl N-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate has a molecular weight of 285.37 g/mol, XLogP of 1.71, 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-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 47453269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).