(3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine

C21H23ClFN7OS — CID 134281548

IUPAC(3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
SMILESCN=S1(=O)C[C@@](C)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C21H23ClFN7OS/c1-20(2)19(24)27-21(3,12-32(20,31)25-4)15-9-13(5-7-16(15)23)17-11-30(29-28-17)18-8-6-14(22)10-26-18/h5-11H,12H2,1-4H3,(H2,24,27)/t21-,32?/m0/s1
InChIKeyWFYDBBDRWJYJQE-GIFGLUKTSA-N
MW475.98 g/mol
LogP3.58
Rot. Bonds3

About (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine

(3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine (PubChem CID 134281548) has the molecular formula C21H23ClFN7OS and a molecular weight of 475.98 g/mol. Its IUPAC name is (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
PubChem CID134281548
Molecular FormulaC21H23ClFN7OS
Molecular Weight475.98 g/mol
Exact Mass475.14
IUPAC Name(3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
SMILESCN=S1(=O)C[C@@](C)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C21H23ClFN7OS/c1-20(2)19(24)27-21(3,12-32(20,31)25-4)15-9-13(5-7-16(15)23)17-11-30(29-28-17)18-8-6-14(22)10-26-18/h5-11H,12H2,1-4H3,(H2,24,27)/t21-,32?/m0/s1
InChIKeyWFYDBBDRWJYJQE-GIFGLUKTSA-N
XLogP3.58
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine (CID 134281548) is (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine is CN=S1(=O)C[C@@](C)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C.
What is the InChIKey of (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
The InChIKey is WFYDBBDRWJYJQE-GIFGLUKTSA-N. The full InChI is InChI=1S/C21H23ClFN7OS/c1-20(2)19(24)27-21(3,12-32(20,31)25-4)15-9-13(5-7-16(15)23)17-11-30(29-28-17)18-8-6-14(22)10-26-18/h5-11H,12H2,1-4H3,(H2,24,27)/t21-,32?/m0/s1.
What are the key properties of (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
(3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine has a molecular weight of 475.98 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 134281548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).