3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide

C22H30FN3O3S — CID 23641015

IUPAC3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCC(C)CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCC(C)C
InChIInChI=1S/C22H30FN3O3S/c1-14(2)9-11-24-21(27)19-18(13-30-17-7-5-16(23)6-8-17)26-29-20(19)22(28)25-12-10-15(3)4/h5-8,14-15H,9-13H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyJFXFWIPDKFOJSC-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.66
Rot. Bonds11

About 3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide

3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 23641015) has the molecular formula C22H30FN3O3S and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID23641015
Molecular FormulaC22H30FN3O3S
Molecular Weight435.57 g/mol
Exact Mass435.20
IUPAC Name3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCC(C)CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCC(C)C
InChIInChI=1S/C22H30FN3O3S/c1-14(2)9-11-24-21(27)19-18(13-30-17-7-5-16(23)6-8-17)26-29-20(19)22(28)25-12-10-15(3)4/h5-8,14-15H,9-13H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyJFXFWIPDKFOJSC-UHFFFAOYSA-N
XLogP4.66
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide (CID 23641015) is 3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide is CC(C)CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCC(C)C.
What is the InChIKey of 3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is JFXFWIPDKFOJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3S/c1-14(2)9-11-24-21(27)19-18(13-30-17-7-5-16(23)6-8-17)26-29-20(19)22(28)25-12-10-15(3)4/h5-8,14-15H,9-13H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of 3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide?
3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 23641015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).