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

C18H22N2O3S — CID 17404336

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)C1=COCCO1
InChIInChI=1S/C18H22N2O3S/c21-16(14-9-22-1-2-23-14)20-17-19-15(10-24-17)18-6-11-3-12(7-18)5-13(4-11)8-18/h9-13H,1-8H2,(H,19,20,21)
InChIKeyHXUHRTYVKZZHME-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.44
Rot. Bonds3

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

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 17404336) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID17404336
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)C1=COCCO1
InChIInChI=1S/C18H22N2O3S/c21-16(14-9-22-1-2-23-14)20-17-19-15(10-24-17)18-6-11-3-12(7-18)5-13(4-11)8-18/h9-13H,1-8H2,(H,19,20,21)
InChIKeyHXUHRTYVKZZHME-UHFFFAOYSA-N
XLogP3.44
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 17404336) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)C1=COCCO1.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is HXUHRTYVKZZHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c21-16(14-9-22-1-2-23-14)20-17-19-15(10-24-17)18-6-11-3-12(7-18)5-13(4-11)8-18/h9-13H,1-8H2,(H,19,20,21).
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 17404336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).