[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

C18H24N4O5S2 — CID 134085428

IUPAC[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOCCNc1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cs1
InChIInChI=1S/C18H24N4O5S2/c1-26-12-7-19-18-20-16(13-28-18)17(23)21-8-10-22(11-9-21)29(24,25)15-5-3-14(27-2)4-6-15/h3-6,13H,7-12H2,1-2H3,(H,19,20)
InChIKeyFHUQJDUIGYKZBB-UHFFFAOYSA-N
MW440.55 g/mol
LogP1.36
Rot. Bonds8

About [2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 134085428) has the molecular formula C18H24N4O5S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID134085428
Molecular FormulaC18H24N4O5S2
Molecular Weight440.55 g/mol
Exact Mass440.12
IUPAC Name[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOCCNc1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cs1
InChIInChI=1S/C18H24N4O5S2/c1-26-12-7-19-18-20-16(13-28-18)17(23)21-8-10-22(11-9-21)29(24,25)15-5-3-14(27-2)4-6-15/h3-6,13H,7-12H2,1-2H3,(H,19,20)
InChIKeyFHUQJDUIGYKZBB-UHFFFAOYSA-N
XLogP1.36
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (CID 134085428) is [2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is COCCNc1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cs1.
What is the InChIKey of [2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is FHUQJDUIGYKZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S2/c1-26-12-7-19-18-20-16(13-28-18)17(23)21-8-10-22(11-9-21)29(24,25)15-5-3-14(27-2)4-6-15/h3-6,13H,7-12H2,1-2H3,(H,19,20).
What are the key properties of [2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 440.55 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 134085428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).