3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile

C17H16ClFN4OS2 — CID 159766122

IUPAC3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile
SMILESC=S1(=O)C[C@@](C)(c2cc(-c3cc(F)cc(C#N)c3)sc2Cl)N=C(N)N1C
InChIInChI=1S/C17H16ClFN4OS2/c1-17(9-26(3,24)23(2)16(21)22-17)13-7-14(25-15(13)18)11-4-10(8-20)5-12(19)6-11/h4-7H,3,9H2,1-2H3,(H2,21,22)/t17-,26?/m0/s1
InChIKeyAKVQEWBNQYDOGC-WFFHQLTOSA-N
MW410.93 g/mol
LogP3.19
Rot. Bonds2

About 3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile

3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile (PubChem CID 159766122) has the molecular formula C17H16ClFN4OS2 and a molecular weight of 410.93 g/mol. Its IUPAC name is 3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile
PubChem CID159766122
Molecular FormulaC17H16ClFN4OS2
Molecular Weight410.93 g/mol
Exact Mass410.04
IUPAC Name3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile
SMILESC=S1(=O)C[C@@](C)(c2cc(-c3cc(F)cc(C#N)c3)sc2Cl)N=C(N)N1C
InChIInChI=1S/C17H16ClFN4OS2/c1-17(9-26(3,24)23(2)16(21)22-17)13-7-14(25-15(13)18)11-4-10(8-20)5-12(19)6-11/h4-7H,3,9H2,1-2H3,(H2,21,22)/t17-,26?/m0/s1
InChIKeyAKVQEWBNQYDOGC-WFFHQLTOSA-N
XLogP3.19
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 68111513
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile
CID 68111517
(5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74221648
3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1lambda6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 89419832
5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 90137869
4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90137872
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 90137873
US11021493, Example 256
CID 135125718
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-5-chlorobenzonitrile
CID 90137871
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile
CID 51352057
(5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352102
5-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 68111518

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile (CID 159766122) is 3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile is C=S1(=O)C[C@@](C)(c2cc(-c3cc(F)cc(C#N)c3)sc2Cl)N=C(N)N1C.
What is the InChIKey of 3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile?
The InChIKey is AKVQEWBNQYDOGC-WFFHQLTOSA-N. The full InChI is InChI=1S/C17H16ClFN4OS2/c1-17(9-26(3,24)23(2)16(21)22-17)13-7-14(25-15(13)18)11-4-10(8-20)5-12(19)6-11/h4-7H,3,9H2,1-2H3,(H2,21,22)/t17-,26?/m0/s1.
What are the key properties of 3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile?
3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile has a molecular weight of 410.93 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 159766122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).