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

C24H21F3N4O5S — CID 23729375

IUPAC1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccncc2)cc1)Nc1cc(C(F)(F)F)ccc1C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C24H21F3N4O5S/c25-24(26,27)16-1-6-20(22(32)31-11-13-37(34,35)14-12-31)21(15-16)30-23(33)29-17-2-4-18(5-3-17)36-19-7-9-28-10-8-19/h1-10,15H,11-14H2,(H2,29,30,33)
InChIKeyJFFGFAHKROWLTE-UHFFFAOYSA-N
MW534.52 g/mol
LogP4.41
Rot. Bonds5

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

1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea (PubChem CID 23729375) has the molecular formula C24H21F3N4O5S and a molecular weight of 534.52 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
PubChem CID23729375
Molecular FormulaC24H21F3N4O5S
Molecular Weight534.52 g/mol
Exact Mass534.12
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccncc2)cc1)Nc1cc(C(F)(F)F)ccc1C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C24H21F3N4O5S/c25-24(26,27)16-1-6-20(22(32)31-11-13-37(34,35)14-12-31)21(15-16)30-23(33)29-17-2-4-18(5-3-17)36-19-7-9-28-10-8-19/h1-10,15H,11-14H2,(H2,29,30,33)
InChIKeyJFFGFAHKROWLTE-UHFFFAOYSA-N
XLogP4.41
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea (CID 23729375) is 1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea is O=C(Nc1ccc(Oc2ccncc2)cc1)Nc1cc(C(F)(F)F)ccc1C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea?
The InChIKey is JFFGFAHKROWLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O5S/c25-24(26,27)16-1-6-20(22(32)31-11-13-37(34,35)14-12-31)21(15-16)30-23(33)29-17-2-4-18(5-3-17)36-19-7-9-28-10-8-19/h1-10,15H,11-14H2,(H2,29,30,33).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea?
1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea has a molecular weight of 534.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea is sourced from PubChem (CID 23729375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).