4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide

C20H16ClF3N4O2S — CID 24857902

IUPAC4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C20H16ClF3N4O2S/c21-16-11-25-6-5-15(16)19-18(13-1-3-14(4-2-13)20(22,23)24)26-12-17(27-19)28-7-9-31(29,30)10-8-28/h1-6,11-12H,7-10H2
InChIKeyBXHXLZHBDIEPER-UHFFFAOYSA-N
MW468.89 g/mol
LogP4.11
Rot. Bonds3

About 4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide

4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 24857902) has the molecular formula C20H16ClF3N4O2S and a molecular weight of 468.89 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID24857902
Molecular FormulaC20H16ClF3N4O2S
Molecular Weight468.89 g/mol
Exact Mass468.06
IUPAC Name4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C20H16ClF3N4O2S/c21-16-11-25-6-5-15(16)19-18(13-1-3-14(4-2-13)20(22,23)24)26-12-17(27-19)28-7-9-31(29,30)10-8-28/h1-6,11-12H,7-10H2
InChIKeyBXHXLZHBDIEPER-UHFFFAOYSA-N
XLogP4.11
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide (CID 24857902) is 4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of 4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is BXHXLZHBDIEPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2S/c21-16-11-25-6-5-15(16)19-18(13-1-3-14(4-2-13)20(22,23)24)26-12-17(27-19)28-7-9-31(29,30)10-8-28/h1-6,11-12H,7-10H2.
What are the key properties of 4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide?
4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 468.89 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 24857902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).