3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C18H16ClN5S — CID 75416962

IUPAC3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2nc(-c3ccc(Cl)cc3)c(C)s2)c(C#N)c1C
InChIInChI=1S/C18H16ClN5S/c1-10-11(2)23-24-18(15(10)8-20)21-9-16-22-17(12(3)25-16)13-4-6-14(19)7-5-13/h4-7H,9H2,1-3H3,(H,21,24)
InChIKeyYGDVBQQSMOIHFO-UHFFFAOYSA-N
MW369.88 g/mol
LogP4.66
Rot. Bonds4

About 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 75416962) has the molecular formula C18H16ClN5S and a molecular weight of 369.88 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID75416962
Molecular FormulaC18H16ClN5S
Molecular Weight369.88 g/mol
Exact Mass369.08
IUPAC Name3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2nc(-c3ccc(Cl)cc3)c(C)s2)c(C#N)c1C
InChIInChI=1S/C18H16ClN5S/c1-10-11(2)23-24-18(15(10)8-20)21-9-16-22-17(12(3)25-16)13-4-6-14(19)7-5-13/h4-7H,9H2,1-3H3,(H,21,24)
InChIKeyYGDVBQQSMOIHFO-UHFFFAOYSA-N
XLogP4.66
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 75416962) is 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCc2nc(-c3ccc(Cl)cc3)c(C)s2)c(C#N)c1C.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is YGDVBQQSMOIHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5S/c1-10-11(2)23-24-18(15(10)8-20)21-9-16-22-17(12(3)25-16)13-4-6-14(19)7-5-13/h4-7H,9H2,1-3H3,(H,21,24).
What are the key properties of 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 369.88 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 75416962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).