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

C21H20F2N4O2S — CID 51351919

IUPAC1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(C3(C#N)CC3)cc2)S1(=O)=O
InChIInChI=1S/C21H20F2N4O2S/c1-20(16-11-15(22)7-8-17(16)23)18(30(28,29)27(2)19(25)26-20)13-3-5-14(6-4-13)21(12-24)9-10-21/h3-8,11,18H,9-10H2,1-2H3,(H2,25,26)/t18-,20-/m1/s1
InChIKeyKKCDGTQAMOLEPC-UYAOXDASSA-N
MW430.48 g/mol
LogP3.07
Rot. Bonds3

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

1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 51351919) has the molecular formula C21H20F2N4O2S and a molecular weight of 430.48 g/mol. Its IUPAC name is 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID51351919
Molecular FormulaC21H20F2N4O2S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC Name1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(C3(C#N)CC3)cc2)S1(=O)=O
InChIInChI=1S/C21H20F2N4O2S/c1-20(16-11-15(22)7-8-17(16)23)18(30(28,29)27(2)19(25)26-20)13-3-5-14(6-4-13)21(12-24)9-10-21/h3-8,11,18H,9-10H2,1-2H3,(H2,25,26)/t18-,20-/m1/s1
InChIKeyKKCDGTQAMOLEPC-UYAOXDASSA-N
XLogP3.07
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]-2,2-dimethylpropan-1-one
CID 51351916
(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351918
(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351917
(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine
CID 51352473
1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile
CID 160501892
(5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine
CID 51352080
(5R,6R)-5-(2,4-difluorophenyl)-6-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352469
1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
CID 89005133
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one
CID 52933375
1-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-methylidene-4-phenyl-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
CID 70136785
(5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine
CID 66581203
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388226

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile (CID 51351919) is 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-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)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile is CN1C(N)=N[C@](C)(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)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is KKCDGTQAMOLEPC-UYAOXDASSA-N. The full InChI is InChI=1S/C21H20F2N4O2S/c1-20(16-11-15(22)7-8-17(16)23)18(30(28,29)27(2)19(25)26-20)13-3-5-14(6-4-13)21(12-24)9-10-21/h3-8,11,18H,9-10H2,1-2H3,(H2,25,26)/t18-,20-/m1/s1.
What are the key properties of 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 430.48 g/mol, XLogP of 3.07, 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)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 51351919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).