methyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate

C26H24FN3O3S2 — CID 24765079

IUPACmethyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1cnc(Nc2nc(CCc3ccccc3)cs2)c(Oc2ccc(F)cc2)c1
InChIInChI=1S/C26H24FN3O3S2/c1-32-24(31)13-14-34-22-15-23(33-21-11-8-19(27)9-12-21)25(28-16-22)30-26-29-20(17-35-26)10-7-18-5-3-2-4-6-18/h2-6,8-9,11-12,15-17H,7,10,13-14H2,1H3,(H,28,29,30)
InChIKeyMLWLKHWOBMHBIS-UHFFFAOYSA-N
MW509.63 g/mol
LogP6.65
Rot. Bonds11

About methyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate

methyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate (PubChem CID 24765079) has the molecular formula C26H24FN3O3S2 and a molecular weight of 509.63 g/mol. Its IUPAC name is methyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate
PubChem CID24765079
Molecular FormulaC26H24FN3O3S2
Molecular Weight509.63 g/mol
Exact Mass509.12
IUPAC Namemethyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1cnc(Nc2nc(CCc3ccccc3)cs2)c(Oc2ccc(F)cc2)c1
InChIInChI=1S/C26H24FN3O3S2/c1-32-24(31)13-14-34-22-15-23(33-21-11-8-19(27)9-12-21)25(28-16-22)30-26-29-20(17-35-26)10-7-18-5-3-2-4-6-18/h2-6,8-9,11-12,15-17H,7,10,13-14H2,1H3,(H,28,29,30)
InChIKeyMLWLKHWOBMHBIS-UHFFFAOYSA-N
XLogP6.65
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate (CID 24765079) is methyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate is COC(=O)CCSc1cnc(Nc2nc(CCc3ccccc3)cs2)c(Oc2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate?
The InChIKey is MLWLKHWOBMHBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S2/c1-32-24(31)13-14-34-22-15-23(33-21-11-8-19(27)9-12-21)25(28-16-22)30-26-29-20(17-35-26)10-7-18-5-3-2-4-6-18/h2-6,8-9,11-12,15-17H,7,10,13-14H2,1H3,(H,28,29,30).
What are the key properties of methyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate?
methyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate has a molecular weight of 509.63 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-fluorophenoxy)-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 24765079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).