N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C16H16N2O3S — CID 4192819

IUPACN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1C
InChIInChI=1S/C16H16N2O3S/c1-10-3-4-12(7-11(10)2)13-9-22-16(17-13)18-15(19)14-8-20-5-6-21-14/h3-4,7-9H,5-6H2,1-2H3,(H,17,18,19)
InChIKeyLEBLNBRMIUBOGH-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.25
Rot. Bonds3

About N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 4192819) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID4192819
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1C
InChIInChI=1S/C16H16N2O3S/c1-10-3-4-12(7-11(10)2)13-9-22-16(17-13)18-15(19)14-8-20-5-6-21-14/h3-4,7-9H,5-6H2,1-2H3,(H,17,18,19)
InChIKeyLEBLNBRMIUBOGH-UHFFFAOYSA-N
XLogP3.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 4192819) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is Cc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is LEBLNBRMIUBOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10-3-4-12(7-11(10)2)13-9-22-16(17-13)18-15(19)14-8-20-5-6-21-14/h3-4,7-9H,5-6H2,1-2H3,(H,17,18,19).
What are the key properties of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 4192819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).