1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile

C20H18F2N4O2S — CID 66581173

IUPAC1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCN1C(N)=N[C@H](c2cc(F)ccc2F)[C@@H](c2ccc(C3(C#N)CC3)cc2)S1(=O)=O
InChIInChI=1S/C20H18F2N4O2S/c1-26-19(24)25-17(15-10-14(21)6-7-16(15)22)18(29(26,27)28)12-2-4-13(5-3-12)20(11-23)8-9-20/h2-7,10,17-18H,8-9H2,1H3,(H2,24,25)/t17-,18-/m1/s1
InChIKeyOBQKOSKEDWBJTG-QZTJIDSGSA-N
MW416.45 g/mol
LogP2.89
Rot. Bonds3

About 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile

1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 66581173) has the molecular formula C20H18F2N4O2S and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID66581173
Molecular FormulaC20H18F2N4O2S
Molecular Weight416.45 g/mol
Exact Mass416.11
IUPAC Name1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCN1C(N)=N[C@H](c2cc(F)ccc2F)[C@@H](c2ccc(C3(C#N)CC3)cc2)S1(=O)=O
InChIInChI=1S/C20H18F2N4O2S/c1-26-19(24)25-17(15-10-14(21)6-7-16(15)22)18(29(26,27)28)12-2-4-13(5-3-12)20(11-23)8-9-20/h2-7,10,17-18H,8-9H2,1H3,(H2,24,25)/t17-,18-/m1/s1
InChIKeyOBQKOSKEDWBJTG-QZTJIDSGSA-N
XLogP2.89
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile (CID 66581173) is 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile is CN1C(N)=N[C@H](c2cc(F)ccc2F)[C@@H](c2ccc(C3(C#N)CC3)cc2)S1(=O)=O.
What is the InChIKey of 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is OBQKOSKEDWBJTG-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H18F2N4O2S/c1-26-19(24)25-17(15-10-14(21)6-7-16(15)22)18(29(26,27)28)12-2-4-13(5-3-12)20(11-23)8-9-20/h2-7,10,17-18H,8-9H2,1H3,(H2,24,25)/t17-,18-/m1/s1.
What are the key properties of 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 416.45 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 66581173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).