3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile

C20H18FN5S — CID 133477392

IUPAC3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC2CCCc3sc(-c4ccc(F)cc4)nc32)c(C#N)c1C
InChIInChI=1S/C20H18FN5S/c1-11-12(2)25-26-19(15(11)10-22)23-16-4-3-5-17-18(16)24-20(27-17)13-6-8-14(21)9-7-13/h6-9,16H,3-5H2,1-2H3,(H,23,26)
InChIKeyVKSDHULKOUAOAB-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.72
Rot. Bonds3

About 3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 133477392) has the molecular formula C20H18FN5S and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID133477392
Molecular FormulaC20H18FN5S
Molecular Weight379.46 g/mol
Exact Mass379.13
IUPAC Name3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC2CCCc3sc(-c4ccc(F)cc4)nc32)c(C#N)c1C
InChIInChI=1S/C20H18FN5S/c1-11-12(2)25-26-19(15(11)10-22)23-16-4-3-5-17-18(16)24-20(27-17)13-6-8-14(21)9-7-13/h6-9,16H,3-5H2,1-2H3,(H,23,26)
InChIKeyVKSDHULKOUAOAB-UHFFFAOYSA-N
XLogP4.72
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 133477392) is 3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NC2CCCc3sc(-c4ccc(F)cc4)nc32)c(C#N)c1C.
What is the InChIKey of 3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is VKSDHULKOUAOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5S/c1-11-12(2)25-26-19(15(11)10-22)23-16-4-3-5-17-18(16)24-20(27-17)13-6-8-14(21)9-7-13/h6-9,16H,3-5H2,1-2H3,(H,23,26).
What are the key properties of 3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133477392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).