1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea

C22H28N6O2S2 — CID 71072801

IUPAC1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea
SMILESCCNC(=O)NCCCn1c(-c2ccc(N3CCOCC3)cc2)csc1=Nc1nccs1
InChIInChI=1S/C22H28N6O2S2/c1-2-23-20(29)24-8-3-10-28-19(16-32-22(28)26-21-25-9-15-31-21)17-4-6-18(7-5-17)27-11-13-30-14-12-27/h4-7,9,15-16H,2-3,8,10-14H2,1H3,(H2,23,24,29)
InChIKeyHMXNKYORPXVVLA-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.45
Rot. Bonds8

About 1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea

1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea (PubChem CID 71072801) has the molecular formula C22H28N6O2S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea
PubChem CID71072801
Molecular FormulaC22H28N6O2S2
Molecular Weight472.64 g/mol
Exact Mass472.17
IUPAC Name1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea
SMILESCCNC(=O)NCCCn1c(-c2ccc(N3CCOCC3)cc2)csc1=Nc1nccs1
InChIInChI=1S/C22H28N6O2S2/c1-2-23-20(29)24-8-3-10-28-19(16-32-22(28)26-21-25-9-15-31-21)17-4-6-18(7-5-17)27-11-13-30-14-12-27/h4-7,9,15-16H,2-3,8,10-14H2,1H3,(H2,23,24,29)
InChIKeyHMXNKYORPXVVLA-UHFFFAOYSA-N
XLogP3.45
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea?
The IUPAC name of 1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea (CID 71072801) is 1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea?
The canonical SMILES for 1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea is CCNC(=O)NCCCn1c(-c2ccc(N3CCOCC3)cc2)csc1=Nc1nccs1.
What is the InChIKey of 1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea?
The InChIKey is HMXNKYORPXVVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S2/c1-2-23-20(29)24-8-3-10-28-19(16-32-22(28)26-21-25-9-15-31-21)17-4-6-18(7-5-17)27-11-13-30-14-12-27/h4-7,9,15-16H,2-3,8,10-14H2,1H3,(H2,23,24,29).
What are the key properties of 1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea?
1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea has a molecular weight of 472.64 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-(4-morpholin-4-ylphenyl)-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-3-yl]propyl]urea is sourced from PubChem (CID 71072801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).