4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one

C30H38N2O3S — CID 21419617

IUPAC4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one
SMILESO=C(CCCN1CCCCC1)c1ccc2c(c1)Oc1ccc(C(=O)CCCN3CCCCC3)cc1S2
InChIInChI=1S/C30H38N2O3S/c33-25(9-7-19-31-15-3-1-4-16-31)23-12-14-29-28(21-23)35-27-13-11-24(22-30(27)36-29)26(34)10-8-20-32-17-5-2-6-18-32/h11-14,21-22H,1-10,15-20H2
InChIKeyCTDOTUBNNXGLEY-UHFFFAOYSA-N
MW506.71 g/mol
LogP6.84
Rot. Bonds10

About 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one

4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one (PubChem CID 21419617) has the molecular formula C30H38N2O3S and a molecular weight of 506.71 g/mol. Its IUPAC name is 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one.

Molecular Properties

Compound Name4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one
PubChem CID21419617
Molecular FormulaC30H38N2O3S
Molecular Weight506.71 g/mol
Exact Mass506.26
IUPAC Name4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one
SMILESO=C(CCCN1CCCCC1)c1ccc2c(c1)Oc1ccc(C(=O)CCCN3CCCCC3)cc1S2
InChIInChI=1S/C30H38N2O3S/c33-25(9-7-19-31-15-3-1-4-16-31)23-12-14-29-28(21-23)35-27-13-11-24(22-30(27)36-29)26(34)10-8-20-32-17-5-2-6-18-32/h11-14,21-22H,1-10,15-20H2
InChIKeyCTDOTUBNNXGLEY-UHFFFAOYSA-N
XLogP6.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one with MolForge

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Related Compounds

4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one
CID 21419575
5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
CID 59229826
4-piperidin-1-yl-1-(4-propan-2-ylphenyl)butan-1-one
CID 70436740
bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate
CID 154145730
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
1-(1,3-benzoxazol-5-yl)-3-piperidin-1-ylpropan-1-one
CID 58514109
1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one
CID 54177221
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245
6-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]hexan-1-one
CID 54339504
3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one
CID 40544064
1-(1-benzothiophen-6-yl)-3-piperidin-1-ylpropan-1-one
CID 58514078

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one?
The IUPAC name of 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one (CID 21419617) is 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one.
What is the SMILES notation for 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one?
The canonical SMILES for 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one is O=C(CCCN1CCCCC1)c1ccc2c(c1)Oc1ccc(C(=O)CCCN3CCCCC3)cc1S2.
What is the InChIKey of 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one?
The InChIKey is CTDOTUBNNXGLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3S/c33-25(9-7-19-31-15-3-1-4-16-31)23-12-14-29-28(21-23)35-27-13-11-24(22-30(27)36-29)26(34)10-8-20-32-17-5-2-6-18-32/h11-14,21-22H,1-10,15-20H2.
What are the key properties of 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one?
4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one has a molecular weight of 506.71 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one is sourced from PubChem (CID 21419617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).