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

C16H16N2O3S — CID 3248285

IUPACN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1
InChIInChI=1S/C16H16N2O3S/c1-2-11-3-5-12(6-4-11)13-10-22-16(17-13)18-15(19)14-9-20-7-8-21-14/h3-6,9-10H,2,7-8H2,1H3,(H,17,18,19)
InChIKeyKYEGDCCRPQEFKB-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.20
Rot. Bonds4

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

N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 3248285) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID3248285
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1
InChIInChI=1S/C16H16N2O3S/c1-2-11-3-5-12(6-4-11)13-10-22-16(17-13)18-15(19)14-9-20-7-8-21-14/h3-6,9-10H,2,7-8H2,1H3,(H,17,18,19)
InChIKeyKYEGDCCRPQEFKB-UHFFFAOYSA-N
XLogP3.20
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 3248285) is N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is CCc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1.
What is the InChIKey of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is KYEGDCCRPQEFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-2-11-3-5-12(6-4-11)13-10-22-16(17-13)18-15(19)14-9-20-7-8-21-14/h3-6,9-10H,2,7-8H2,1H3,(H,17,18,19).
What are the key properties of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 3248285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).