2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine

C18H22N4O4S3 — CID 20888769

IUPAC2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCn2ccnc2)s1
InChIInChI=1S/C18H22N4O4S3/c1-3-28(23,24)18-21-17(29(25,26)15-7-5-14(2)6-8-15)16(27-18)20-9-4-11-22-12-10-19-13-22/h5-8,10,12-13,20H,3-4,9,11H2,1-2H3
InChIKeyDGSIOQVHAHGWEO-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.78
Rot. Bonds9

About 2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine

2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine (PubChem CID 20888769) has the molecular formula C18H22N4O4S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
PubChem CID20888769
Molecular FormulaC18H22N4O4S3
Molecular Weight454.60 g/mol
Exact Mass454.08
IUPAC Name2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCn2ccnc2)s1
InChIInChI=1S/C18H22N4O4S3/c1-3-28(23,24)18-21-17(29(25,26)15-7-5-14(2)6-8-15)16(27-18)20-9-4-11-22-12-10-19-13-22/h5-8,10,12-13,20H,3-4,9,11H2,1-2H3
InChIKeyDGSIOQVHAHGWEO-UHFFFAOYSA-N
XLogP2.78
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
The IUPAC name of 2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine (CID 20888769) is 2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine.
What is the SMILES notation for 2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
The canonical SMILES for 2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine is CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCn2ccnc2)s1.
What is the InChIKey of 2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
The InChIKey is DGSIOQVHAHGWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S3/c1-3-28(23,24)18-21-17(29(25,26)15-7-5-14(2)6-8-15)16(27-18)20-9-4-11-22-12-10-19-13-22/h5-8,10,12-13,20H,3-4,9,11H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine has a molecular weight of 454.60 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine is sourced from PubChem (CID 20888769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).