4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C26H24F3N5O6S — CID 23729403

IUPAC4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(=O)N4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C26H24F3N5O6S/c1-30-23(35)22-15-21(6-7-31-22)40-20-4-2-18(3-5-20)32-25(37)33-19-13-16(12-17(14-19)26(27,28)29)24(36)34-8-10-41(38,39)11-9-34/h2-7,12-15H,8-11H2,1H3,(H,30,35)(H2,32,33,37)
InChIKeyKSFVSNXYHOATGY-UHFFFAOYSA-N
MW591.57 g/mol
LogP3.77
Rot. Bonds6

About 4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 23729403) has the molecular formula C26H24F3N5O6S and a molecular weight of 591.57 g/mol. Its IUPAC name is 4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID23729403
Molecular FormulaC26H24F3N5O6S
Molecular Weight591.57 g/mol
Exact Mass591.14
IUPAC Name4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(=O)N4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C26H24F3N5O6S/c1-30-23(35)22-15-21(6-7-31-22)40-20-4-2-18(3-5-20)32-25(37)33-19-13-16(12-17(14-19)26(27,28)29)24(36)34-8-10-41(38,39)11-9-34/h2-7,12-15H,8-11H2,1H3,(H,30,35)(H2,32,33,37)
InChIKeyKSFVSNXYHOATGY-UHFFFAOYSA-N
XLogP3.77
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.57
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 23729403) is 4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(=O)N4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is KSFVSNXYHOATGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O6S/c1-30-23(35)22-15-21(6-7-31-22)40-20-4-2-18(3-5-20)32-25(37)33-19-13-16(12-17(14-19)26(27,28)29)24(36)34-8-10-41(38,39)11-9-34/h2-7,12-15H,8-11H2,1H3,(H,30,35)(H2,32,33,37).
What are the key properties of 4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 591.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 23729403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).