N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide

C13H20N2O3S — CID 56748454

IUPACN-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide
SMILESCc1nc(CCCNC(=O)C2COCCO2)sc1C
InChIInChI=1S/C13H20N2O3S/c1-9-10(2)19-12(15-9)4-3-5-14-13(16)11-8-17-6-7-18-11/h11H,3-8H2,1-2H3,(H,14,16)
InChIKeyPOLGYNSUUFKVSW-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.22
Rot. Bonds5

About N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide

N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide (PubChem CID 56748454) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide
PubChem CID56748454
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide
SMILESCc1nc(CCCNC(=O)C2COCCO2)sc1C
InChIInChI=1S/C13H20N2O3S/c1-9-10(2)19-12(15-9)4-3-5-14-13(16)11-8-17-6-7-18-11/h11H,3-8H2,1-2H3,(H,14,16)
InChIKeyPOLGYNSUUFKVSW-UHFFFAOYSA-N
XLogP1.22
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.22
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 N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide (CID 56748454) is N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide is Cc1nc(CCCNC(=O)C2COCCO2)sc1C.
What is the InChIKey of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide?
The InChIKey is POLGYNSUUFKVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9-10(2)19-12(15-9)4-3-5-14-13(16)11-8-17-6-7-18-11/h11H,3-8H2,1-2H3,(H,14,16).
What are the key properties of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide?
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide has a molecular weight of 284.38 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 56748454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).