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

C21H22ClF2N7OS — CID 134281469

IUPAC(1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
SMILESCN=[S@@]1(=O)C[C@@](CF)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C21H22ClF2N7OS/c1-20(2)19(25)28-21(11-23,12-33(20,32)26-3)15-8-13(4-6-16(15)24)17-10-31(30-29-17)18-7-5-14(22)9-27-18/h4-10H,11-12H2,1-3H3,(H2,25,28)/t21-,33+/m0/s1
InChIKeySVZOXJFRAXVGRK-AUSOSSAASA-N
MW493.97 g/mol
LogP3.53
Rot. Bonds4

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

(1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine (PubChem CID 134281469) has the molecular formula C21H22ClF2N7OS and a molecular weight of 493.97 g/mol. Its IUPAC name is (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
PubChem CID134281469
Molecular FormulaC21H22ClF2N7OS
Molecular Weight493.97 g/mol
Exact Mass493.13
IUPAC Name(1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
SMILESCN=[S@@]1(=O)C[C@@](CF)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C21H22ClF2N7OS/c1-20(2)19(25)28-21(11-23,12-33(20,32)26-3)15-8-13(4-6-16(15)24)17-10-31(30-29-17)18-7-5-14(22)9-27-18/h4-10H,11-12H2,1-3H3,(H2,25,28)/t21-,33+/m0/s1
InChIKeySVZOXJFRAXVGRK-AUSOSSAASA-N
XLogP3.53
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-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 (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine (CID 134281469) is (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine is CN=[S@@]1(=O)C[C@@](CF)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C.
What is the InChIKey of (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
The InChIKey is SVZOXJFRAXVGRK-AUSOSSAASA-N. The full InChI is InChI=1S/C21H22ClF2N7OS/c1-20(2)19(25)28-21(11-23,12-33(20,32)26-3)15-8-13(4-6-16(15)24)17-10-31(30-29-17)18-7-5-14(22)9-27-18/h4-10H,11-12H2,1-3H3,(H2,25,28)/t21-,33+/m0/s1.
What are the key properties of (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
(1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine has a molecular weight of 493.97 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 134281469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).