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

C22H29F2N3O3S — CID 16682200

IUPAC3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCC(C)CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCC(C)C
InChIInChI=1S/C22H29F2N3O3S/c1-13(2)7-9-25-21(28)19-18(12-31-15-5-6-16(23)17(24)11-15)27-30-20(19)22(29)26-10-8-14(3)4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyJRGKETADXHESNW-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.80
Rot. Bonds11

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

3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 16682200) has the molecular formula C22H29F2N3O3S and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID16682200
Molecular FormulaC22H29F2N3O3S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Name3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCC(C)CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCC(C)C
InChIInChI=1S/C22H29F2N3O3S/c1-13(2)7-9-25-21(28)19-18(12-31-15-5-6-16(23)17(24)11-15)27-30-20(19)22(29)26-10-8-14(3)4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyJRGKETADXHESNW-UHFFFAOYSA-N
XLogP4.80
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide (CID 16682200) is 3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide is CC(C)CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCC(C)C.
What is the InChIKey of 3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is JRGKETADXHESNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O3S/c1-13(2)7-9-25-21(28)19-18(12-31-15-5-6-16(23)17(24)11-15)27-30-20(19)22(29)26-10-8-14(3)4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of 3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide?
3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 453.56 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)sulfanylmethyl]-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 16682200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).