2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C24H36N4O3S2 — CID 59759156

IUPAC2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCCOC2CCCCC2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1
InChIInChI=1S/C24H36N4O3S2/c1-4-18-15-25-22(26-16-18)28(12-8-14-31-20-9-6-5-7-10-20)13-11-19-17-32-23(27-19)33-24(2,3)21(29)30/h15-17,20H,4-14H2,1-3H3,(H,29,30)
InChIKeyYHXKIDDPCREHBD-UHFFFAOYSA-N
MW492.71 g/mol
LogP5.24
Rot. Bonds13

About 2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759156) has the molecular formula C24H36N4O3S2 and a molecular weight of 492.71 g/mol. Its IUPAC name is 2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59759156
Molecular FormulaC24H36N4O3S2
Molecular Weight492.71 g/mol
Exact Mass492.22
IUPAC Name2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCCOC2CCCCC2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1
InChIInChI=1S/C24H36N4O3S2/c1-4-18-15-25-22(26-16-18)28(12-8-14-31-20-9-6-5-7-10-20)13-11-19-17-32-23(27-19)33-24(2,3)21(29)30/h15-17,20H,4-14H2,1-3H3,(H,29,30)
InChIKeyYHXKIDDPCREHBD-UHFFFAOYSA-N
XLogP5.24
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 55.24
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-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759156) is 2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CCc1cnc(N(CCCOC2CCCCC2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1.
What is the InChIKey of 2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is YHXKIDDPCREHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3S2/c1-4-18-15-25-22(26-16-18)28(12-8-14-31-20-9-6-5-7-10-20)13-11-19-17-32-23(27-19)33-24(2,3)21(29)30/h15-17,20H,4-14H2,1-3H3,(H,29,30).
What are the key properties of 2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 492.71 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).