3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea

C26H25F3N4O5S — CID 58940804

IUPAC3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea
SMILESCCN(C(=O)Nc1cc(C(F)(F)F)ccc1C(=O)N1CCS(=O)(=O)CC1)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C26H25F3N4O5S/c1-2-33(19-4-6-20(7-5-19)38-21-9-11-30-12-10-21)25(35)31-23-17-18(26(27,28)29)3-8-22(23)24(34)32-13-15-39(36,37)16-14-32/h3-12,17H,2,13-16H2,1H3,(H,31,35)
InChIKeyMMLFNQAZWCLQDB-UHFFFAOYSA-N
MW562.57 g/mol
LogP4.82
Rot. Bonds6

About 3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea

3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea (PubChem CID 58940804) has the molecular formula C26H25F3N4O5S and a molecular weight of 562.57 g/mol. Its IUPAC name is 3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea
PubChem CID58940804
Molecular FormulaC26H25F3N4O5S
Molecular Weight562.57 g/mol
Exact Mass562.15
IUPAC Name3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea
SMILESCCN(C(=O)Nc1cc(C(F)(F)F)ccc1C(=O)N1CCS(=O)(=O)CC1)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C26H25F3N4O5S/c1-2-33(19-4-6-20(7-5-19)38-21-9-11-30-12-10-21)25(35)31-23-17-18(26(27,28)29)3-8-22(23)24(34)32-13-15-39(36,37)16-14-32/h3-12,17H,2,13-16H2,1H3,(H,31,35)
InChIKeyMMLFNQAZWCLQDB-UHFFFAOYSA-N
XLogP4.82
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea?
The IUPAC name of 3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea (CID 58940804) is 3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea.
What is the SMILES notation for 3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea?
The canonical SMILES for 3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea is CCN(C(=O)Nc1cc(C(F)(F)F)ccc1C(=O)N1CCS(=O)(=O)CC1)c1ccc(Oc2ccncc2)cc1.
What is the InChIKey of 3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea?
The InChIKey is MMLFNQAZWCLQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O5S/c1-2-33(19-4-6-20(7-5-19)38-21-9-11-30-12-10-21)25(35)31-23-17-18(26(27,28)29)3-8-22(23)24(34)32-13-15-39(36,37)16-14-32/h3-12,17H,2,13-16H2,1H3,(H,31,35).
What are the key properties of 3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea?
3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea has a molecular weight of 562.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-1-ethyl-1-(4-pyridin-4-yloxyphenyl)urea is sourced from PubChem (CID 58940804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).