1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one

C24H25ClFN3O2S — CID 59152155

IUPAC1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one
SMILESCC(=O)CC1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1
InChIInChI=1S/C24H25ClFN3O2S/c1-16(30)14-24(15-17-4-2-7-21(28-17)29-23-27-12-13-32-23)10-8-18(9-11-24)31-20-6-3-5-19(25)22(20)26/h2-7,12-13,18H,8-11,14-15H2,1H3,(H,27,28,29)
InChIKeyXIYPOVXLOJMDNT-UHFFFAOYSA-N
MW474.00 g/mol
LogP6.60
Rot. Bonds8

About 1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one

1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one (PubChem CID 59152155) has the molecular formula C24H25ClFN3O2S and a molecular weight of 474.00 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one
PubChem CID59152155
Molecular FormulaC24H25ClFN3O2S
Molecular Weight474.00 g/mol
Exact Mass473.13
IUPAC Name1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one
SMILESCC(=O)CC1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1
InChIInChI=1S/C24H25ClFN3O2S/c1-16(30)14-24(15-17-4-2-7-21(28-17)29-23-27-12-13-32-23)10-8-18(9-11-24)31-20-6-3-5-19(25)22(20)26/h2-7,12-13,18H,8-11,14-15H2,1H3,(H,27,28,29)
InChIKeyXIYPOVXLOJMDNT-UHFFFAOYSA-N
XLogP6.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one?
The IUPAC name of 1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one (CID 59152155) is 1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one.
What is the SMILES notation for 1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one?
The canonical SMILES for 1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one is CC(=O)CC1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1.
What is the InChIKey of 1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one?
The InChIKey is XIYPOVXLOJMDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O2S/c1-16(30)14-24(15-17-4-2-7-21(28-17)29-23-27-12-13-32-23)10-8-18(9-11-24)31-20-6-3-5-19(25)22(20)26/h2-7,12-13,18H,8-11,14-15H2,1H3,(H,27,28,29).
What are the key properties of 1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one?
1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one has a molecular weight of 474.00 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]propan-2-one is sourced from PubChem (CID 59152155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).