4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one

C31H40N2O2S — CID 21419575

IUPAC4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one
SMILESO=C(CCCN1CCCCC1)c1ccc2c(c1)Cc1c(cccc1C(=O)CCCN1CCCCC1)S2
InChIInChI=1S/C31H40N2O2S/c34-28(11-8-20-32-16-3-1-4-17-32)24-14-15-30-25(22-24)23-27-26(10-7-13-31(27)36-30)29(35)12-9-21-33-18-5-2-6-19-33/h7,10,13-15,22H,1-6,8-9,11-12,16-21,23H2
InChIKeyMKYDAQQDKSACHJ-UHFFFAOYSA-N
MW504.74 g/mol
LogP6.64
Rot. Bonds10

About 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one

4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one (PubChem CID 21419575) has the molecular formula C31H40N2O2S and a molecular weight of 504.74 g/mol. Its IUPAC name is 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one.

Molecular Properties

Compound Name4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one
PubChem CID21419575
Molecular FormulaC31H40N2O2S
Molecular Weight504.74 g/mol
Exact Mass504.28
IUPAC Name4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one
SMILESO=C(CCCN1CCCCC1)c1ccc2c(c1)Cc1c(cccc1C(=O)CCCN1CCCCC1)S2
InChIInChI=1S/C31H40N2O2S/c34-28(11-8-20-32-16-3-1-4-17-32)24-14-15-30-25(22-24)23-27-26(10-7-13-31(27)36-30)29(35)12-9-21-33-18-5-2-6-19-33/h7,10,13-15,22H,1-6,8-9,11-12,16-21,23H2
InChIKeyMKYDAQQDKSACHJ-UHFFFAOYSA-N
XLogP6.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one with MolForge

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Related Compounds

4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one
CID 21419617
5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
CID 59229826
1-(2-aminophenyl)-6-piperidin-1-ylhexan-1-one
CID 54276686
4-piperidin-1-yl-1-(4-propan-2-ylphenyl)butan-1-one
CID 70436740
1-naphthalen-1-yl-6-piperidin-1-ylhexan-1-one
CID 54160942
1-(1-benzothiophen-3-yl)-4-piperidin-1-ylbutan-1-one
CID 3046060
(E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one
CID 18177389
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one
CID 158323866
(2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 58538908
1-(3H-inden-5-yl)-3-piperidin-1-ylpropan-1-one
CID 58514231
1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one
CID 54177221

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one?
The IUPAC name of 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one (CID 21419575) is 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one.
What is the SMILES notation for 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one?
The canonical SMILES for 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one is O=C(CCCN1CCCCC1)c1ccc2c(c1)Cc1c(cccc1C(=O)CCCN1CCCCC1)S2.
What is the InChIKey of 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one?
The InChIKey is MKYDAQQDKSACHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O2S/c34-28(11-8-20-32-16-3-1-4-17-32)24-14-15-30-25(22-24)23-27-26(10-7-13-31(27)36-30)29(35)12-9-21-33-18-5-2-6-19-33/h7,10,13-15,22H,1-6,8-9,11-12,16-21,23H2.
What are the key properties of 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one?
4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one has a molecular weight of 504.74 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one is sourced from PubChem (CID 21419575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).