5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide

C26H35FN4O4S — CID 155535773

IUPAC5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(NC1CCN(S(=O)(=O)CC2CCC(NCc3cccc(F)c3)CC2)CC1)c1cc(C2CC2)on1
InChIInChI=1S/C26H35FN4O4S/c27-21-3-1-2-19(14-21)16-28-22-8-4-18(5-9-22)17-36(33,34)31-12-10-23(11-13-31)29-26(32)24-15-25(35-30-24)20-6-7-20/h1-3,14-15,18,20,22-23,28H,4-13,16-17H2,(H,29,32)
InChIKeyQMYYGGXZTHLJJT-UHFFFAOYSA-N
MW518.66 g/mol
LogP3.56
Rot. Bonds9

About 5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide

5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide (PubChem CID 155535773) has the molecular formula C26H35FN4O4S and a molecular weight of 518.66 g/mol. Its IUPAC name is 5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
PubChem CID155535773
Molecular FormulaC26H35FN4O4S
Molecular Weight518.66 g/mol
Exact Mass518.24
IUPAC Name5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(NC1CCN(S(=O)(=O)CC2CCC(NCc3cccc(F)c3)CC2)CC1)c1cc(C2CC2)on1
InChIInChI=1S/C26H35FN4O4S/c27-21-3-1-2-19(14-21)16-28-22-8-4-18(5-9-22)17-36(33,34)31-12-10-23(11-13-31)29-26(32)24-15-25(35-30-24)20-6-7-20/h1-3,14-15,18,20,22-23,28H,4-13,16-17H2,(H,29,32)
InChIKeyQMYYGGXZTHLJJT-UHFFFAOYSA-N
XLogP3.56
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide (CID 155535773) is 5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide is O=C(NC1CCN(S(=O)(=O)CC2CCC(NCc3cccc(F)c3)CC2)CC1)c1cc(C2CC2)on1.
What is the InChIKey of 5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is QMYYGGXZTHLJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O4S/c27-21-3-1-2-19(14-21)16-28-22-8-4-18(5-9-22)17-36(33,34)31-12-10-23(11-13-31)29-26(32)24-15-25(35-30-24)20-6-7-20/h1-3,14-15,18,20,22-23,28H,4-13,16-17H2,(H,29,32).
What are the key properties of 5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[1-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methylsulfonyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 155535773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).