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

C17H18N2O3S — CID 4800840

IUPACN-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCCc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1
InChIInChI=1S/C17H18N2O3S/c1-2-3-12-4-6-13(7-5-12)14-11-23-17(18-14)19-16(20)15-10-21-8-9-22-15/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,19,20)
InChIKeyKMHZIGFKILJORG-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.59
Rot. Bonds5

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

N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 4800840) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID4800840
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCCc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1
InChIInChI=1S/C17H18N2O3S/c1-2-3-12-4-6-13(7-5-12)14-11-23-17(18-14)19-16(20)15-10-21-8-9-22-15/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,19,20)
InChIKeyKMHZIGFKILJORG-UHFFFAOYSA-N
XLogP3.59
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 4800840) is N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is CCCc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1.
What is the InChIKey of N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is KMHZIGFKILJORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-2-3-12-4-6-13(7-5-12)14-11-23-17(18-14)19-16(20)15-10-21-8-9-22-15/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,19,20).
What are the key properties of N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 4800840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).