tert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate

C13H17N3O3S — CID 11231722

IUPACtert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate
SMILESC#CCNC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C13H17N3O3S/c1-6-7-14-10(17)9-8(2)15-11(20-9)16-12(18)19-13(3,4)5/h1H,7H2,2-5H3,(H,14,17)(H,15,16,18)
InChIKeyREMZLTYVNBKZHE-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 11231722) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate
PubChem CID11231722
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Nametert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate
SMILESC#CCNC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C13H17N3O3S/c1-6-7-14-10(17)9-8(2)15-11(20-9)16-12(18)19-13(3,4)5/h1H,7H2,2-5H3,(H,14,17)(H,15,16,18)
InChIKeyREMZLTYVNBKZHE-UHFFFAOYSA-N
XLogP2.16
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate (CID 11231722) is tert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate is C#CCNC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C.
What is the InChIKey of tert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is REMZLTYVNBKZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-6-7-14-10(17)9-8(2)15-11(20-9)16-12(18)19-13(3,4)5/h1H,7H2,2-5H3,(H,14,17)(H,15,16,18).
What are the key properties of tert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 295.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-5-(prop-2-ynylcarbamoyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 11231722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).