(2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine

C15H17N3O3S — CID 777785

IUPAC(2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine
SMILESC[C@H]1CN(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C[C@H](C)O1
InChIInChI=1S/C15H17N3O3S/c1-10-7-17(8-11(2)21-10)15-16-14(9-22-15)12-3-5-13(6-4-12)18(19)20/h3-6,9-11H,7-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyYZLWKUAQULHULQ-QWRGUYRKSA-N
MW319.39 g/mol
LogP3.33
Rot. Bonds3

About (2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine

(2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine (PubChem CID 777785) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is (2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine.

Molecular Properties

Compound Name(2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine
PubChem CID777785
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name(2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine
SMILESC[C@H]1CN(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C[C@H](C)O1
InChIInChI=1S/C15H17N3O3S/c1-10-7-17(8-11(2)21-10)15-16-14(9-22-15)12-3-5-13(6-4-12)18(19)20/h3-6,9-11H,7-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyYZLWKUAQULHULQ-QWRGUYRKSA-N
XLogP3.33
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine
CID 51133534
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
2-methyl-4-(4-phenyl-1,3-thiazol-2-yl)morpholine
CID 129303181
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 2922172
(2R,6R)-2,6-dimethyl-4-(5-nitropyridin-1-ium-2-yl)morpholine
CID 7188372
(2R,6S)-2,6-dimethyl-4-(5-nitropyridin-1-ium-2-yl)morpholine
CID 7188368
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 25315739
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one
CID 56849928
4-tert-butyl-N-[3-[2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3688158
(2S,6R)-4-(4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine
CID 88917393
N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 8963286

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine?
The IUPAC name of (2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine (CID 777785) is (2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine.
What is the SMILES notation for (2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine?
The canonical SMILES for (2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine is C[C@H]1CN(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C[C@H](C)O1.
What is the InChIKey of (2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine?
The InChIKey is YZLWKUAQULHULQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10-7-17(8-11(2)21-10)15-16-14(9-22-15)12-3-5-13(6-4-12)18(19)20/h3-6,9-11H,7-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine?
(2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine has a molecular weight of 319.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 777785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).