(5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

C17H19ClN4OS — CID 162172789

IUPAC(5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2cccc(-c3cncc(Cl)c3)c2)N=C(N)N1C
InChIInChI=1S/C17H19ClN4OS/c1-17(11-24(3,23)22(2)16(19)21-17)14-6-4-5-12(7-14)13-8-15(18)10-20-9-13/h4-10H,3,11H2,1-2H3,(H2,19,21)/t17-,24?/m0/s1
InChIKeyHVARGRJKVKFKAE-KEJDIYNNSA-N
MW362.89 g/mol
LogP2.51
Rot. Bonds2

About (5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 162172789) has the molecular formula C17H19ClN4OS and a molecular weight of 362.89 g/mol. Its IUPAC name is (5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID162172789
Molecular FormulaC17H19ClN4OS
Molecular Weight362.89 g/mol
Exact Mass362.10
IUPAC Name(5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2cccc(-c3cncc(Cl)c3)c2)N=C(N)N1C
InChIInChI=1S/C17H19ClN4OS/c1-17(11-24(3,23)22(2)16(19)21-17)14-6-4-5-12(7-14)13-8-15(18)10-20-9-13/h4-10H,3,11H2,1-2H3,(H2,19,21)/t17-,24?/m0/s1
InChIKeyHVARGRJKVKFKAE-KEJDIYNNSA-N
XLogP2.51
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158484930
(5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158419904
3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile
CID 161395318
(5S)-5-[3-chloro-5-(7-chloro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 157430745
(5R)-2-amino-5-[3-(5-chloro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazolidin-4-one
CID 56844262
(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 161327116
(5S)-5-[3-chloro-5-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 162244481
(6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388821
(5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158419902
(4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 67236442
(5S)-5-[3-chloro-5-(5-pyrazolo[1,5-a]pyridin-7-yl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158419906
(5S)-5-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352143

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 162172789) is (5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is C=S1(=O)C[C@@](C)(c2cccc(-c3cncc(Cl)c3)c2)N=C(N)N1C.
What is the InChIKey of (5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is HVARGRJKVKFKAE-KEJDIYNNSA-N. The full InChI is InChI=1S/C17H19ClN4OS/c1-17(11-24(3,23)22(2)16(19)21-17)14-6-4-5-12(7-14)13-8-15(18)10-20-9-13/h4-10H,3,11H2,1-2H3,(H2,19,21)/t17-,24?/m0/s1.
What are the key properties of (5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 362.89 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 162172789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).