N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide

C15H15N3O5S — CID 49381396

IUPACN-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1COCCO1)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H15N3O5S/c19-14(16-7-12-8-22-5-6-23-12)13-9-24-15(17-13)10-1-3-11(4-2-10)18(20)21/h1-4,9,12H,5-8H2,(H,16,19)
InChIKeyABHAUCMHHCNHNE-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.86
Rot. Bonds5

About N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide

N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 49381396) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID49381396
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1COCCO1)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H15N3O5S/c19-14(16-7-12-8-22-5-6-23-12)13-9-24-15(17-13)10-1-3-11(4-2-10)18(20)21/h1-4,9,12H,5-8H2,(H,16,19)
InChIKeyABHAUCMHHCNHNE-UHFFFAOYSA-N
XLogP1.86
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 49381396) is N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide is O=C(NCC1COCCO1)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ABHAUCMHHCNHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c19-14(16-7-12-8-22-5-6-23-12)13-9-24-15(17-13)10-1-3-11(4-2-10)18(20)21/h1-4,9,12H,5-8H2,(H,16,19).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide?
N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 349.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 49381396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).