2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C26H41N5O3S2 — CID 59759285

IUPAC2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCCCCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(N2CCOCC2)cn1
InChIInChI=1S/C26H41N5O3S2/c1-4-5-6-7-8-9-10-12-31(24-27-18-22(19-28-24)30-14-16-34-17-15-30)13-11-21-20-35-25(29-21)36-26(2,3)23(32)33/h18-20H,4-17H2,1-3H3,(H,32,33)
InChIKeyJIFILEDMSNHNFK-UHFFFAOYSA-N
MW535.78 g/mol
LogP5.52
Rot. Bonds16

About 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59759285) has the molecular formula C26H41N5O3S2 and a molecular weight of 535.78 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID59759285
Molecular FormulaC26H41N5O3S2
Molecular Weight535.78 g/mol
Exact Mass535.27
IUPAC Name2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCCCCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(N2CCOCC2)cn1
InChIInChI=1S/C26H41N5O3S2/c1-4-5-6-7-8-9-10-12-31(24-27-18-22(19-28-24)30-14-16-34-17-15-30)13-11-21-20-35-25(29-21)36-26(2,3)23(32)33/h18-20H,4-17H2,1-3H3,(H,32,33)
InChIKeyJIFILEDMSNHNFK-UHFFFAOYSA-N
XLogP5.52
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.78
LogP ≤ 55.52
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-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59759285) is 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CCCCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(N2CCOCC2)cn1.
What is the InChIKey of 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is JIFILEDMSNHNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O3S2/c1-4-5-6-7-8-9-10-12-31(24-27-18-22(19-28-24)30-14-16-34-17-15-30)13-11-21-20-35-25(29-21)36-26(2,3)23(32)33/h18-20H,4-17H2,1-3H3,(H,32,33).
What are the key properties of 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 535.78 g/mol, XLogP of 5.52, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[(5-morpholin-4-ylpyrimidin-2-yl)-nonylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59759285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).