N-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide

C21H18N6O4S — CID 71010039

IUPACN-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide
SMILESCCc1sc(-c2cc(C)on2)nc1-c1ccc(NC(=O)c2cncc([N+](=O)[O-])c2C)nc1
InChIInChI=1S/C21H18N6O4S/c1-4-17-19(25-21(32-17)15-7-11(2)31-26-15)13-5-6-18(23-8-13)24-20(28)14-9-22-10-16(12(14)3)27(29)30/h5-10H,4H2,1-3H3,(H,23,24,28)
InChIKeyQNIVAFLUOVDHNM-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.59
Rot. Bonds6

About N-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide

N-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide (PubChem CID 71010039) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide
PubChem CID71010039
Molecular FormulaC21H18N6O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC NameN-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide
SMILESCCc1sc(-c2cc(C)on2)nc1-c1ccc(NC(=O)c2cncc([N+](=O)[O-])c2C)nc1
InChIInChI=1S/C21H18N6O4S/c1-4-17-19(25-21(32-17)15-7-11(2)31-26-15)13-5-6-18(23-8-13)24-20(28)14-9-22-10-16(12(14)3)27(29)30/h5-10H,4H2,1-3H3,(H,23,24,28)
InChIKeyQNIVAFLUOVDHNM-UHFFFAOYSA-N
XLogP4.59
TPSA136.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide?
The IUPAC name of N-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide (CID 71010039) is N-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide.
What is the SMILES notation for N-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide?
The canonical SMILES for N-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide is CCc1sc(-c2cc(C)on2)nc1-c1ccc(NC(=O)c2cncc([N+](=O)[O-])c2C)nc1.
What is the InChIKey of N-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide?
The InChIKey is QNIVAFLUOVDHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-4-17-19(25-21(32-17)15-7-11(2)31-26-15)13-5-6-18(23-8-13)24-20(28)14-9-22-10-16(12(14)3)27(29)30/h5-10H,4H2,1-3H3,(H,23,24,28).
What are the key properties of N-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide?
N-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide has a molecular weight of 450.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-4-methyl-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 71010039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).