4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane

C24H26ClF3N4OS — CID 167495887

IUPAC4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane
SMILESCC.CNc1ccc2c(c1)OCCN2c1ncc(C)cc1NSc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N4OS.C2H6/c1-13-9-18(29-32-15-4-5-17(23)16(11-15)22(24,25)26)21(28-12-13)30-7-8-31-20-10-14(27-2)3-6-19(20)30;1-2/h3-6,9-12,27,29H,7-8H2,1-2H3;1-2H3
InChIKeyGTXHMZXBGHBKIA-UHFFFAOYSA-N
MW511.01 g/mol
LogP7.78
Rot. Bonds5

About 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane

4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane (PubChem CID 167495887) has the molecular formula C24H26ClF3N4OS and a molecular weight of 511.01 g/mol. Its IUPAC name is 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane.

Molecular Properties

Compound Name4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane
PubChem CID167495887
Molecular FormulaC24H26ClF3N4OS
Molecular Weight511.01 g/mol
Exact Mass510.15
IUPAC Name4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane
SMILESCC.CNc1ccc2c(c1)OCCN2c1ncc(C)cc1NSc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N4OS.C2H6/c1-13-9-18(29-32-15-4-5-17(23)16(11-15)22(24,25)26)21(28-12-13)30-7-8-31-20-10-14(27-2)3-6-19(20)30;1-2/h3-6,9-12,27,29H,7-8H2,1-2H3;1-2H3
InChIKeyGTXHMZXBGHBKIA-UHFFFAOYSA-N
XLogP7.78
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.01
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane with MolForge

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

Launch Full Analysis

Related Compounds

[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone
CID 143745115
[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone
CID 143610582
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372029
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600990
2-(azetidin-1-yl)-5-methyl-3-(trifluoromethyl)pyridine
CID 130243856
N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 144841193
4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 143166366
4-(3-chloro-2-pyridinyl)-N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11583759
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(2-hydroxy-5-methylphenyl)oxamide
CID 108515794
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600805
N-[4-chloro-3-(7-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carbonyl)phenyl]-2-methylpropanamide
CID 126770902
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methylthieno[3,2-c]pyridin-4-yl)piperidine-4-carboxamide
CID 46395476

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane?
The IUPAC name of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane (CID 167495887) is 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane.
What is the SMILES notation for 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane?
The canonical SMILES for 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane is CC.CNc1ccc2c(c1)OCCN2c1ncc(C)cc1NSc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane?
The InChIKey is GTXHMZXBGHBKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4OS.C2H6/c1-13-9-18(29-32-15-4-5-17(23)16(11-15)22(24,25)26)21(28-12-13)30-7-8-31-20-10-14(27-2)3-6-19(20)30;1-2/h3-6,9-12,27,29H,7-8H2,1-2H3;1-2H3.
What are the key properties of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane?
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane has a molecular weight of 511.01 g/mol, XLogP of 7.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane is sourced from PubChem (CID 167495887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).