4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine

C26H33N3O3S2 — CID 40999736

IUPAC4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
SMILESCCCCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cs/c1=N\c1ccccc1
InChIInChI=1S/C26H33N3O3S2/c1-4-5-9-15-29-25(19-33-26(29)27-23-12-7-6-8-13-23)22-11-10-14-24(16-22)34(30,31)28-17-20(2)32-21(3)18-28/h6-8,10-14,16,19-21H,4-5,9,15,17-18H2,1-3H3/b27-26-/t20-,21-/m0/s1
InChIKeyBKUIWLCDDUIDQA-KBJWBXEOSA-N
MW499.70 g/mol
LogP5.44
Rot. Bonds8

About 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine

4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine (PubChem CID 40999736) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
PubChem CID40999736
Molecular FormulaC26H33N3O3S2
Molecular Weight499.70 g/mol
Exact Mass499.20
IUPAC Name4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
SMILESCCCCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cs/c1=N\c1ccccc1
InChIInChI=1S/C26H33N3O3S2/c1-4-5-9-15-29-25(19-33-26(29)27-23-12-7-6-8-13-23)22-11-10-14-24(16-22)34(30,31)28-17-20(2)32-21(3)18-28/h6-8,10-14,16,19-21H,4-5,9,15,17-18H2,1-3H3/b27-26-/t20-,21-/m0/s1
InChIKeyBKUIWLCDDUIDQA-KBJWBXEOSA-N
XLogP5.44
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine
CID 2023484
4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine
CID 4233270
4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 4701319
4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
CID 3915117
4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine
CID 40971293
N,N-dimethyl-3-(3-pentyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide
CID 2027730
4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine
CID 41003331
4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine
CID 98185144
3-ethyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701361
3-(2-methoxyethyl)-4-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-1,3-thiazol-2-imine
CID 3415659
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 5229088
3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 2015043

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine (CID 40999736) is 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine is CCCCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cs/c1=N\c1ccccc1.
What is the InChIKey of 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is BKUIWLCDDUIDQA-KBJWBXEOSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-4-5-9-15-29-25(19-33-26(29)27-23-12-7-6-8-13-23)22-11-10-14-24(16-22)34(30,31)28-17-20(2)32-21(3)18-28/h6-8,10-14,16,19-21H,4-5,9,15,17-18H2,1-3H3/b27-26-/t20-,21-/m0/s1.
What are the key properties of 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine?
4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 499.70 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 40999736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).