N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine

C15H16F3N5O3S — CID 178006885

IUPACN-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine
SMILESCNc1nc(Nc2ccc3c(c2)C(N(C)O)CS3(=O)=O)ncc1C(F)(F)F
InChIInChI=1S/C15H16F3N5O3S/c1-19-13-10(15(16,17)18)6-20-14(22-13)21-8-3-4-12-9(5-8)11(23(2)24)7-27(12,25)26/h3-6,11,24H,7H2,1-2H3,(H2,19,20,21,22)
InChIKeyOLSNRNJIPMXFFZ-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.43
Rot. Bonds4

About N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine

N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine (PubChem CID 178006885) has the molecular formula C15H16F3N5O3S and a molecular weight of 403.39 g/mol. Its IUPAC name is N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine.

Molecular Properties

Compound NameN-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine
PubChem CID178006885
Molecular FormulaC15H16F3N5O3S
Molecular Weight403.39 g/mol
Exact Mass403.09
IUPAC NameN-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine
SMILESCNc1nc(Nc2ccc3c(c2)C(N(C)O)CS3(=O)=O)ncc1C(F)(F)F
InChIInChI=1S/C15H16F3N5O3S/c1-19-13-10(15(16,17)18)6-20-14(22-13)21-8-3-4-12-9(5-8)11(23(2)24)7-27(12,25)26/h3-6,11,24H,7H2,1-2H3,(H2,19,20,21,22)
InChIKeyOLSNRNJIPMXFFZ-UHFFFAOYSA-N
XLogP2.43
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006847
2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006924
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
(1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779628
1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone
CID 24965667
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 142695853
2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile
CID 176553311
1-[4-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
CID 24965668
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210233
N-[2-[(1R,8S)-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamide
CID 51346455
(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779638

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine?
The IUPAC name of N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine (CID 178006885) is N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine.
What is the SMILES notation for N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine?
The canonical SMILES for N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine is CNc1nc(Nc2ccc3c(c2)C(N(C)O)CS3(=O)=O)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine?
The InChIKey is OLSNRNJIPMXFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O3S/c1-19-13-10(15(16,17)18)6-20-14(22-13)21-8-3-4-12-9(5-8)11(23(2)24)7-27(12,25)26/h3-6,11,24H,7H2,1-2H3,(H2,19,20,21,22).
What are the key properties of N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine?
N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine has a molecular weight of 403.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine is sourced from PubChem (CID 178006885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).