4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one

C16H19N5O2S — CID 70384975

IUPAC4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2nc(N3CCS(=O)CC3)[nH]c2c1
InChIInChI=1S/C16H19N5O2S/c1-10-8-14(22)19-20-15(10)11-2-3-12-13(9-11)18-16(17-12)21-4-6-24(23)7-5-21/h2-3,9-10H,4-8H2,1H3,(H,17,18)(H,19,22)
InChIKeyJLKLTYFWEIDKFP-UHFFFAOYSA-N
MW345.43 g/mol
LogP0.99
Rot. Bonds2

About 4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one

4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 70384975) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID70384975
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2nc(N3CCS(=O)CC3)[nH]c2c1
InChIInChI=1S/C16H19N5O2S/c1-10-8-14(22)19-20-15(10)11-2-3-12-13(9-11)18-16(17-12)21-4-6-24(23)7-5-21/h2-3,9-10H,4-8H2,1H3,(H,17,18)(H,19,22)
InChIKeyJLKLTYFWEIDKFP-UHFFFAOYSA-N
XLogP0.99
TPSA90.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 6918916
methanol;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 53472132
4-methyl-3-[2-[4-(trideuterio(113C)methoxy)phenyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 76974491
4-methyl-3-[2-[4-(trideuteriomethoxy)phenyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 169445678
1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 67240663
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 67462876
(4R)-3-(3,4-difluorophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 71576736
(4R)-4-methyl-3-(4-piperidin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 71576770
4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 14404059
(4R)-3-(4-bromophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 154664066
4-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 123222448
4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 70405463

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 70384975) is 4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc2nc(N3CCS(=O)CC3)[nH]c2c1.
What is the InChIKey of 4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is JLKLTYFWEIDKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-10-8-14(22)19-20-15(10)11-2-3-12-13(9-11)18-16(17-12)21-4-6-24(23)7-5-21/h2-3,9-10H,4-8H2,1H3,(H,17,18)(H,19,22).
What are the key properties of 4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 345.43 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(1-oxo-1,4-thiazinan-4-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 70384975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).