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

C17H19ClN4O4S — CID 25487721

IUPAC4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESC[C@H]1CN(Cc2csc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)C[C@H](C)O1
InChIInChI=1S/C17H19ClN4O4S/c1-10-6-21(7-11(2)26-10)8-13-9-27-17(19-13)20-16(23)12-3-4-14(18)15(5-12)22(24)25/h3-5,9-11H,6-8H2,1-2H3,(H,19,20,23)/t10-,11-/m0/s1
InChIKeyZUTFJRICSCPRHT-QWRGUYRKSA-N
MW410.88 g/mol
LogP3.57
Rot. Bonds5

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

4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 25487721) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is 4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID25487721
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Name4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESC[C@H]1CN(Cc2csc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)C[C@H](C)O1
InChIInChI=1S/C17H19ClN4O4S/c1-10-6-21(7-11(2)26-10)8-13-9-27-17(19-13)20-16(23)12-3-4-14(18)15(5-12)22(24)25/h3-5,9-11H,6-8H2,1-2H3,(H,19,20,23)/t10-,11-/m0/s1
InChIKeyZUTFJRICSCPRHT-QWRGUYRKSA-N
XLogP3.57
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.57
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

N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 25466368
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 42933449
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]-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
N-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-fluoro-4-methoxybenzamide
CID 25496621
3-(dimethylamino)-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 47018230
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55507209
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-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 55507724
N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide
CID 867878

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 25487721) is 4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide is C[C@H]1CN(Cc2csc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)C[C@H](C)O1.
What is the InChIKey of 4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is ZUTFJRICSCPRHT-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-10-6-21(7-11(2)26-10)8-13-9-27-17(19-13)20-16(23)12-3-4-14(18)15(5-12)22(24)25/h3-5,9-11H,6-8H2,1-2H3,(H,19,20,23)/t10-,11-/m0/s1.
What are the key properties of 4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 410.88 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 25487721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).