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

C18H22N4O4S — CID 25466368

IUPACN-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O4S/c1-11-6-14(4-5-16(11)22(24)25)17(23)20-18-19-15(10-27-18)9-21-7-12(2)26-13(3)8-21/h4-6,10,12-13H,7-9H2,1-3H3,(H,19,20,23)/t12-,13-/m0/s1
InChIKeyDOIPHRKTUJKUCS-STQMWFEESA-N
MW390.47 g/mol
LogP3.22
Rot. Bonds5

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

N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide (PubChem CID 25466368) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
PubChem CID25466368
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O4S/c1-11-6-14(4-5-16(11)22(24)25)17(23)20-18-19-15(10-27-18)9-21-7-12(2)26-13(3)8-21/h4-6,10,12-13H,7-9H2,1-3H3,(H,19,20,23)/t12-,13-/m0/s1
InChIKeyDOIPHRKTUJKUCS-STQMWFEESA-N
XLogP3.22
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.22
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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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-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 42933449
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 55575594
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
2-chloro-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 55520784
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]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55507209
3-(dimethylamino)-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 47018230
4-(difluoromethoxy)-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzamide
CID 25487753
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4,5-dimethyl-1H-indole-2-carboxamide
CID 86963761
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 134055791

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide (CID 25466368) is N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
The InChIKey is DOIPHRKTUJKUCS-STQMWFEESA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-11-6-14(4-5-16(11)22(24)25)17(23)20-18-19-15(10-27-18)9-21-7-12(2)26-13(3)8-21/h4-6,10,12-13H,7-9H2,1-3H3,(H,19,20,23)/t12-,13-/m0/s1.
What are the key properties of N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide has a molecular weight of 390.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 25466368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).