4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide

C18H18N6O4S — CID 112761952

IUPAC4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc(CN2CCOCC2)cs1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O4S/c25-17(21-18-20-14(11-29-18)10-22-5-7-28-8-6-22)13-1-2-15(16(9-13)24(26)27)23-4-3-19-12-23/h1-4,9,11-12H,5-8,10H2,(H,20,21,25)
InChIKeyNAXQYOKVTNVJSO-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.32
Rot. Bonds6

About 4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide

4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 112761952) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID112761952
Molecular FormulaC18H18N6O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc(CN2CCOCC2)cs1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O4S/c25-17(21-18-20-14(11-29-18)10-22-5-7-28-8-6-22)13-1-2-15(16(9-13)24(26)27)23-4-3-19-12-23/h1-4,9,11-12H,5-8,10H2,(H,20,21,25)
InChIKeyNAXQYOKVTNVJSO-UHFFFAOYSA-N
XLogP2.32
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.32
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

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide
CID 112760807
2-chloro-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 78776017
N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 52707198
N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-4-pyrazol-1-ylbenzamide
CID 30547847
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26909123
4-morpholin-4-yl-3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 5214969
4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 55795064
6-methyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 29324984
3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 167947490
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 112761952) is 4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is O=C(Nc1nc(CN2CCOCC2)cs1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is NAXQYOKVTNVJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c25-17(21-18-20-14(11-29-18)10-22-5-7-28-8-6-22)13-1-2-15(16(9-13)24(26)27)23-4-3-19-12-23/h1-4,9,11-12H,5-8,10H2,(H,20,21,25).
What are the key properties of 4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 414.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 112761952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).