N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine

C25H31N3O3S2 — CID 18813162

IUPACN-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine
SMILESCCCCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccc(C)cc1
InChIInChI=1S/C25H31N3O3S2/c1-3-4-5-14-28-24(19-32-25(28)26-22-10-6-20(2)7-11-22)21-8-12-23(13-9-21)33(29,30)27-15-17-31-18-16-27/h6-13,19H,3-5,14-18H2,1-2H3/b26-25-
InChIKeyVAKHGIFNKUNXJF-QPLCGJKRSA-N
MW485.68 g/mol
LogP4.97
Rot. Bonds8

About N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine

N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine (PubChem CID 18813162) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine
PubChem CID18813162
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC NameN-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine
SMILESCCCCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccc(C)cc1
InChIInChI=1S/C25H31N3O3S2/c1-3-4-5-14-28-24(19-32-25(28)26-22-10-6-20(2)7-11-22)21-8-12-23(13-9-21)33(29,30)27-15-17-31-18-16-27/h6-13,19H,3-5,14-18H2,1-2H3/b26-25-
InChIKeyVAKHGIFNKUNXJF-QPLCGJKRSA-N
XLogP4.97
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine?
The IUPAC name of N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine (CID 18813162) is N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine is CCCCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccc(C)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine?
The InChIKey is VAKHGIFNKUNXJF-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-3-4-5-14-28-24(19-32-25(28)26-22-10-6-20(2)7-11-22)21-8-12-23(13-9-21)33(29,30)27-15-17-31-18-16-27/h6-13,19H,3-5,14-18H2,1-2H3/b26-25-.
What are the key properties of N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine?
N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine has a molecular weight of 485.68 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine is sourced from PubChem (CID 18813162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).