2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one

C18H16F3N5O2S — CID 71796368

IUPAC2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one
SMILESCn1nc(C(=O)N2CCN(c3nc4c(C(F)(F)F)cccc4s3)CC2)ccc1=O
InChIInChI=1S/C18H16F3N5O2S/c1-24-14(27)6-5-12(23-24)16(28)25-7-9-26(10-8-25)17-22-15-11(18(19,20)21)3-2-4-13(15)29-17/h2-6H,7-10H2,1H3
InChIKeyQTRSORPEQFGUDY-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.37
Rot. Bonds2

About 2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one

2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one (PubChem CID 71796368) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one
PubChem CID71796368
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC Name2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one
SMILESCn1nc(C(=O)N2CCN(c3nc4c(C(F)(F)F)cccc4s3)CC2)ccc1=O
InChIInChI=1S/C18H16F3N5O2S/c1-24-14(27)6-5-12(23-24)16(28)25-7-9-26(10-8-25)17-22-15-11(18(19,20)21)3-2-4-13(15)29-17/h2-6H,7-10H2,1H3
InChIKeyQTRSORPEQFGUDY-UHFFFAOYSA-N
XLogP2.37
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one?
The IUPAC name of 2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one (CID 71796368) is 2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one?
The canonical SMILES for 2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one is Cn1nc(C(=O)N2CCN(c3nc4c(C(F)(F)F)cccc4s3)CC2)ccc1=O.
What is the InChIKey of 2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one?
The InChIKey is QTRSORPEQFGUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-24-14(27)6-5-12(23-24)16(28)25-7-9-26(10-8-25)17-22-15-11(18(19,20)21)3-2-4-13(15)29-17/h2-6H,7-10H2,1H3.
What are the key properties of 2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one?
2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one has a molecular weight of 423.42 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carbonyl]pyridazin-3-one is sourced from PubChem (CID 71796368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).