N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide

C12H16N2O2S — CID 55102868

IUPACN-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ncc(C#CCO)s1
InChIInChI=1S/C12H16N2O2S/c1-4-12(2,3)10(16)14-11-13-8-9(17-11)6-5-7-15/h8,15H,4,7H2,1-3H3,(H,13,14,16)
InChIKeySHXZQZTVMDKNJL-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.86
Rot. Bonds3

About N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide

N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide (PubChem CID 55102868) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide
PubChem CID55102868
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ncc(C#CCO)s1
InChIInChI=1S/C12H16N2O2S/c1-4-12(2,3)10(16)14-11-13-8-9(17-11)6-5-7-15/h8,15H,4,7H2,1-3H3,(H,13,14,16)
InChIKeySHXZQZTVMDKNJL-UHFFFAOYSA-N
XLogP1.86
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide?
The IUPAC name of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide (CID 55102868) is N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1ncc(C#CCO)s1.
What is the InChIKey of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide?
The InChIKey is SHXZQZTVMDKNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-4-12(2,3)10(16)14-11-13-8-9(17-11)6-5-7-15/h8,15H,4,7H2,1-3H3,(H,13,14,16).
What are the key properties of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide?
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide has a molecular weight of 252.34 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide is sourced from PubChem (CID 55102868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).