[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone

C18H22FN3O2S — CID 133314266

IUPAC[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CCC(Nc2nc3cc(F)ccc3o2)CC1)N1CCSCC1
InChIInChI=1S/C18H22FN3O2S/c19-13-3-6-16-15(11-13)21-18(24-16)20-14-4-1-12(2-5-14)17(23)22-7-9-25-10-8-22/h3,6,11-12,14H,1-2,4-5,7-10H2,(H,20,21)
InChIKeyDKKXAKXRFXVQHH-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.51
Rot. Bonds3

About [4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone

[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone (PubChem CID 133314266) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is [4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone
PubChem CID133314266
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CCC(Nc2nc3cc(F)ccc3o2)CC1)N1CCSCC1
InChIInChI=1S/C18H22FN3O2S/c19-13-3-6-16-15(11-13)21-18(24-16)20-14-4-1-12(2-5-14)17(23)22-7-9-25-10-8-22/h3,6,11-12,14H,1-2,4-5,7-10H2,(H,20,21)
InChIKeyDKKXAKXRFXVQHH-UHFFFAOYSA-N
XLogP3.51
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone (CID 133314266) is [4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone is O=C(C1CCC(Nc2nc3cc(F)ccc3o2)CC1)N1CCSCC1.
What is the InChIKey of [4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone?
The InChIKey is DKKXAKXRFXVQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c19-13-3-6-16-15(11-13)21-18(24-16)20-14-4-1-12(2-5-14)17(23)22-7-9-25-10-8-22/h3,6,11-12,14H,1-2,4-5,7-10H2,(H,20,21).
What are the key properties of [4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone?
[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone has a molecular weight of 363.46 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 133314266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).