1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea

C24H35N5O5S2 — CID 167336953

IUPAC1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
SMILESCCOCCOCC(C)(O)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC4(C)C)CCC3)s1
InChIInChI=1S/C24H35N5O5S2/c1-5-33-11-12-34-14-24(4,31)21-26-13-18(35-21)36(25,32)29-22(30)28-19-15-7-6-8-17(15)27-20-16(19)9-10-23(20,2)3/h13,31H,5-12,14H2,1-4H3,(H3,25,27,28,29,30,32)
InChIKeyNGQSEFMVNNCCBT-UHFFFAOYSA-N
MW537.71 g/mol
LogP3.44
Rot. Bonds9

About 1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea

1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea (PubChem CID 167336953) has the molecular formula C24H35N5O5S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea.

Molecular Properties

Compound Name1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
PubChem CID167336953
Molecular FormulaC24H35N5O5S2
Molecular Weight537.71 g/mol
Exact Mass537.21
IUPAC Name1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
SMILESCCOCCOCC(C)(O)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC4(C)C)CCC3)s1
InChIInChI=1S/C24H35N5O5S2/c1-5-33-11-12-34-14-24(4,31)21-26-13-18(35-21)36(25,32)29-22(30)28-19-15-7-6-8-17(15)27-20-16(19)9-10-23(20,2)3/h13,31H,5-12,14H2,1-4H3,(H3,25,27,28,29,30,32)
InChIKeyNGQSEFMVNNCCBT-UHFFFAOYSA-N
XLogP3.44
TPSA149.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The IUPAC name of 1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea (CID 167336953) is 1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea.
What is the SMILES notation for 1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The canonical SMILES for 1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea is CCOCCOCC(C)(O)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC4(C)C)CCC3)s1.
What is the InChIKey of 1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The InChIKey is NGQSEFMVNNCCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5S2/c1-5-33-11-12-34-14-24(4,31)21-26-13-18(35-21)36(25,32)29-22(30)28-19-15-7-6-8-17(15)27-20-16(19)9-10-23(20,2)3/h13,31H,5-12,14H2,1-4H3,(H3,25,27,28,29,30,32).
What are the key properties of 1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea has a molecular weight of 537.71 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea is sourced from PubChem (CID 167336953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).