1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione

C24H28N2O3S — CID 162052363

IUPAC1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione
SMILESCSc1cc(CC(=O)C(C)=O)cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c1
InChIInChI=1S/C24H28N2O3S/c1-16(27)23(28)13-18-11-21(14-22(12-18)30-2)24(29)26-8-6-19(7-9-26)20-5-3-4-17(10-20)15-25/h3-5,10-12,14,19H,6-9,13,15,25H2,1-2H3
InChIKeyYYSDJGUZXXEEPJ-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.59
Rot. Bonds7

About 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione

1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione (PubChem CID 162052363) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione.

Molecular Properties

Compound Name1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione
PubChem CID162052363
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione
SMILESCSc1cc(CC(=O)C(C)=O)cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c1
InChIInChI=1S/C24H28N2O3S/c1-16(27)23(28)13-18-11-21(14-22(12-18)30-2)24(29)26-8-6-19(7-9-26)20-5-3-4-17(10-20)15-25/h3-5,10-12,14,19H,6-9,13,15,25H2,1-2H3
InChIKeyYYSDJGUZXXEEPJ-UHFFFAOYSA-N
XLogP3.59
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide
CID 67115081
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 23587319
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 23587361
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[7-[hydroxy(dimethyl)silyl]naphthalen-2-yl]methanone
CID 90213570
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid
CID 90207008

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione?
The IUPAC name of 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione (CID 162052363) is 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione.
What is the SMILES notation for 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione?
The canonical SMILES for 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione is CSc1cc(CC(=O)C(C)=O)cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c1.
What is the InChIKey of 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione?
The InChIKey is YYSDJGUZXXEEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16(27)23(28)13-18-11-21(14-22(12-18)30-2)24(29)26-8-6-19(7-9-26)20-5-3-4-17(10-20)15-25/h3-5,10-12,14,19H,6-9,13,15,25H2,1-2H3.
What are the key properties of 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione?
1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione has a molecular weight of 424.57 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione is sourced from PubChem (CID 162052363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).