4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane

C23H36N2O2S — CID 161210254

IUPAC4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane
SMILESC.O=C(CCCc1csc(C2CCCN(C(=O)C3CCCCC3)C2)n1)C1CC1
InChIInChI=1S/C22H32N2O2S.CH4/c25-20(16-11-12-16)10-4-9-19-15-27-21(23-19)18-8-5-13-24(14-18)22(26)17-6-2-1-3-7-17;/h15-18H,1-14H2;1H4
InChIKeyUWDGYGYEFWYAFO-UHFFFAOYSA-N
MW404.62 g/mol
LogP5.37
Rot. Bonds7

About 4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane

4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane (PubChem CID 161210254) has the molecular formula C23H36N2O2S and a molecular weight of 404.62 g/mol. Its IUPAC name is 4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane.

Molecular Properties

Compound Name4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane
PubChem CID161210254
Molecular FormulaC23H36N2O2S
Molecular Weight404.62 g/mol
Exact Mass404.25
IUPAC Name4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane
SMILESC.O=C(CCCc1csc(C2CCCN(C(=O)C3CCCCC3)C2)n1)C1CC1
InChIInChI=1S/C22H32N2O2S.CH4/c25-20(16-11-12-16)10-4-9-19-15-27-21(23-19)18-8-5-13-24(14-18)22(26)17-6-2-1-3-7-17;/h15-18H,1-14H2;1H4
InChIKeyUWDGYGYEFWYAFO-UHFFFAOYSA-N
XLogP5.37
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane?
The IUPAC name of 4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane (CID 161210254) is 4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane.
What is the SMILES notation for 4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane?
The canonical SMILES for 4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane is C.O=C(CCCc1csc(C2CCCN(C(=O)C3CCCCC3)C2)n1)C1CC1.
What is the InChIKey of 4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane?
The InChIKey is UWDGYGYEFWYAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S.CH4/c25-20(16-11-12-16)10-4-9-19-15-27-21(23-19)18-8-5-13-24(14-18)22(26)17-6-2-1-3-7-17;/h15-18H,1-14H2;1H4.
What are the key properties of 4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane?
4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane has a molecular weight of 404.62 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylbutan-1-one;methane is sourced from PubChem (CID 161210254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).