N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide

C18H22N4O5S — CID 42933449

IUPACN-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nc(CN3CC(C)OC(C)C3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5S/c1-11-7-21(8-12(2)27-11)9-14-10-28-18(19-14)20-17(23)13-4-5-16(26-3)15(6-13)22(24)25/h4-6,10-12H,7-9H2,1-3H3,(H,19,20,23)
InChIKeyCCFAAYZFRVMMDS-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.92
Rot. Bonds6

About N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide

N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 42933449) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
PubChem CID42933449
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC NameN-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nc(CN3CC(C)OC(C)C3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5S/c1-11-7-21(8-12(2)27-11)9-14-10-28-18(19-14)20-17(23)13-4-5-16(26-3)15(6-13)22(24)25/h4-6,10-12H,7-9H2,1-3H3,(H,19,20,23)
InChIKeyCCFAAYZFRVMMDS-UHFFFAOYSA-N
XLogP2.92
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 25487721
N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 25466368
N-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-fluoro-4-methoxybenzamide
CID 25496621
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 55575594
N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 30196157
4-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 55507882
N-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
CID 30197869
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-3,4-dimethoxy-5-[(E)-prop-1-enyl]benzamide
CID 24611398
3-bromo-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 30190736
3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 30190739
2-chloro-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 55520784
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55507209

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide (CID 42933449) is N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2nc(CN3CC(C)OC(C)C3)cs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is CCFAAYZFRVMMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-11-7-21(8-12(2)27-11)9-14-10-28-18(19-14)20-17(23)13-4-5-16(26-3)15(6-13)22(24)25/h4-6,10-12H,7-9H2,1-3H3,(H,19,20,23).
What are the key properties of N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide?
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 406.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 42933449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).