N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C17H18F2N2O4S — CID 57237043

IUPACN-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2cc(F)c(C3=CCS(=O)(=O)CC3)c(F)c2)NO1
InChIInChI=1S/C17H18F2N2O4S/c1-10(22)20-9-13-8-16(21-25-13)12-6-14(18)17(15(19)7-12)11-2-4-26(23,24)5-3-11/h2,6-8,13,21H,3-5,9H2,1H3,(H,20,22)
InChIKeyXWIHXKKLPVFNIS-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.55
Rot. Bonds4

About N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 57237043) has the molecular formula C17H18F2N2O4S and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID57237043
Molecular FormulaC17H18F2N2O4S
Molecular Weight384.40 g/mol
Exact Mass384.10
IUPAC NameN-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2cc(F)c(C3=CCS(=O)(=O)CC3)c(F)c2)NO1
InChIInChI=1S/C17H18F2N2O4S/c1-10(22)20-9-13-8-16(21-25-13)12-6-14(18)17(15(19)7-12)11-2-4-26(23,24)5-3-11/h2,6-8,13,21H,3-5,9H2,1H3,(H,20,22)
InChIKeyXWIHXKKLPVFNIS-UHFFFAOYSA-N
XLogP1.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 57237043) is N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1C=C(c2cc(F)c(C3=CCS(=O)(=O)CC3)c(F)c2)NO1.
What is the InChIKey of N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is XWIHXKKLPVFNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O4S/c1-10(22)20-9-13-8-16(21-25-13)12-6-14(18)17(15(19)7-12)11-2-4-26(23,24)5-3-11/h2,6-8,13,21H,3-5,9H2,1H3,(H,20,22).
What are the key properties of N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 384.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 57237043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).