1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea

C32H36F2N6O4S — CID 135226363

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(CN=S(C)(C)=O)cc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C32H36F2N6O4S/c1-21-29(23-12-10-22(11-13-23)19-35-45(3,4)42)38-40(25-8-6-5-7-9-25)31(21)37-32(41)36-28-20-39(16-17-43-2)44-30(28)24-14-15-26(33)27(34)18-24/h5-15,18,28,30H,16-17,19-20H2,1-4H3,(H2,36,37,41)/t28-,30+/m1/s1
InChIKeyDYVITOUISJHQAD-DGPALRBDSA-N
MW638.74 g/mol
LogP5.48
Rot. Bonds10

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226363) has the molecular formula C32H36F2N6O4S and a molecular weight of 638.74 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135226363
Molecular FormulaC32H36F2N6O4S
Molecular Weight638.74 g/mol
Exact Mass638.25
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(CN=S(C)(C)=O)cc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C32H36F2N6O4S/c1-21-29(23-12-10-22(11-13-23)19-35-45(3,4)42)38-40(25-8-6-5-7-9-25)31(21)37-32(41)36-28-20-39(16-17-43-2)44-30(28)24-14-15-26(33)27(34)18-24/h5-15,18,28,30H,16-17,19-20H2,1-4H3,(H2,36,37,41)/t28-,30+/m1/s1
InChIKeyDYVITOUISJHQAD-DGPALRBDSA-N
XLogP5.48
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226363) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(CN=S(C)(C)=O)cc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.
What is the InChIKey of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is DYVITOUISJHQAD-DGPALRBDSA-N. The full InChI is InChI=1S/C32H36F2N6O4S/c1-21-29(23-12-10-22(11-13-23)19-35-45(3,4)42)38-40(25-8-6-5-7-9-25)31(21)37-32(41)36-28-20-39(16-17-43-2)44-30(28)24-14-15-26(33)27(34)18-24/h5-15,18,28,30H,16-17,19-20H2,1-4H3,(H2,36,37,41)/t28-,30+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 638.74 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).