4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

C20H17N5O6S — CID 17110860

IUPAC4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N5O6S/c26-19(14-4-5-17(18(11-14)25(29)30)23-6-8-31-9-7-23)22-20-21-16(12-32-20)13-2-1-3-15(10-13)24(27)28/h1-5,10-12H,6-9H2,(H,21,22,26)
InChIKeyKQJXQNARRUFJCA-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.72
Rot. Bonds6

About 4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 17110860) has the molecular formula C20H17N5O6S and a molecular weight of 455.45 g/mol. Its IUPAC name is 4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID17110860
Molecular FormulaC20H17N5O6S
Molecular Weight455.45 g/mol
Exact Mass455.09
IUPAC Name4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N5O6S/c26-19(14-4-5-17(18(11-14)25(29)30)23-6-8-31-9-7-23)22-20-21-16(12-32-20)13-2-1-3-15(10-13)24(27)28/h1-5,10-12H,6-9H2,(H,21,22,26)
InChIKeyKQJXQNARRUFJCA-UHFFFAOYSA-N
XLogP3.72
TPSA140.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.72
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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Related Compounds

4-morpholin-4-yl-3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 5214969
3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 40676286
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113804
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 23849526
2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 3110581
4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 7295253
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 24650276
4-morpholin-4-yl-3-nitro-N-pyrimidin-2-ylbenzamide
CID 23931407
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate
CID 16962105
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 16804300
N-(5-methyl-1,3-thiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4314491

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 17110860) is 4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is KQJXQNARRUFJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O6S/c26-19(14-4-5-17(18(11-14)25(29)30)23-6-8-31-9-7-23)22-20-21-16(12-32-20)13-2-1-3-15(10-13)24(27)28/h1-5,10-12H,6-9H2,(H,21,22,26).
What are the key properties of 4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 455.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 17110860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).