6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide

C22H23FN6O3S — CID 118320668

IUPAC6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)cc1NCc1cccc(F)c1
InChIInChI=1S/C22H23FN6O3S/c23-16-3-1-2-15(12-16)14-25-19-13-20(27-28-21(19)22(24)30)26-17-4-6-18(7-5-17)29-8-10-33(31,32)11-9-29/h1-7,12-13H,8-11,14H2,(H2,24,30)(H2,25,26,27)
InChIKeySQYJSBPPJPQADE-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.31
Rot. Bonds7

About 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide

6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide (PubChem CID 118320668) has the molecular formula C22H23FN6O3S and a molecular weight of 470.53 g/mol. Its IUPAC name is 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
PubChem CID118320668
Molecular FormulaC22H23FN6O3S
Molecular Weight470.53 g/mol
Exact Mass470.15
IUPAC Name6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)cc1NCc1cccc(F)c1
InChIInChI=1S/C22H23FN6O3S/c23-16-3-1-2-15(12-16)14-25-19-13-20(27-28-21(19)22(24)30)26-17-4-6-18(7-5-17)29-8-10-33(31,32)11-9-29/h1-7,12-13H,8-11,14H2,(H2,24,30)(H2,25,26,27)
InChIKeySQYJSBPPJPQADE-UHFFFAOYSA-N
XLogP2.31
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
CID 118320648
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide
CID 118320686
6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
CID 118320644
4-[(3-fluorophenyl)methylamino]-6-(3-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 56969795
1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone
CID 129266285
1-[4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazin-3-yl]ethanone
CID 129266265
2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide
CID 113049731
1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone
CID 129266294
4-[(4-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 58450651
4-(benzylamino)-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 46218740
4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 58450483
4-[(3,5-difluorophenyl)methylamino]-2-methoxy-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 67423490

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide (CID 118320668) is 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide is NC(=O)c1nnc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)cc1NCc1cccc(F)c1.
What is the InChIKey of 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide?
The InChIKey is SQYJSBPPJPQADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3S/c23-16-3-1-2-15(12-16)14-25-19-13-20(27-28-21(19)22(24)30)26-17-4-6-18(7-5-17)29-8-10-33(31,32)11-9-29/h1-7,12-13H,8-11,14H2,(H2,24,30)(H2,25,26,27).
What are the key properties of 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide?
6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).