2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

C22H29N3O3S — CID 16669529

IUPAC2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESCOC1CCC(C(=O)N2CCC(Cn3nc(-c4cccs4)ccc3=O)CC2)CC1
InChIInChI=1S/C22H29N3O3S/c1-28-18-6-4-17(5-7-18)22(27)24-12-10-16(11-13-24)15-25-21(26)9-8-19(23-25)20-3-2-14-29-20/h2-3,8-9,14,16-18H,4-7,10-13,15H2,1H3
InChIKeyMRFDSRBXTUZMFS-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.42
Rot. Bonds5

About 2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 16669529) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID16669529
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESCOC1CCC(C(=O)N2CCC(Cn3nc(-c4cccs4)ccc3=O)CC2)CC1
InChIInChI=1S/C22H29N3O3S/c1-28-18-6-4-17(5-7-18)22(27)24-12-10-16(11-13-24)15-25-21(26)9-8-19(23-25)20-3-2-14-29-20/h2-3,8-9,14,16-18H,4-7,10-13,15H2,1H3
InChIKeyMRFDSRBXTUZMFS-UHFFFAOYSA-N
XLogP3.42
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (CID 16669529) is 2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is COC1CCC(C(=O)N2CCC(Cn3nc(-c4cccs4)ccc3=O)CC2)CC1.
What is the InChIKey of 2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is MRFDSRBXTUZMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-28-18-6-4-17(5-7-18)22(27)24-12-10-16(11-13-24)15-25-21(26)9-8-19(23-25)20-3-2-14-29-20/h2-3,8-9,14,16-18H,4-7,10-13,15H2,1H3.
What are the key properties of 2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 415.56 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 16669529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).