(3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone

C49H54N4O4S2 — CID 123915548

IUPAC(3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCCC(C)(C)C2)n1)c1cccc2ccccc12.C=S(=O)(Cc1cccc(C(=O)N2CCCC(C)C2)n1)c1cccc2ccccc12
InChIInChI=1S/C25H28N2O2S.C24H26N2O2S/c1-25(2)15-8-16-27(18-25)24(28)22-13-7-11-20(26-22)17-30(3,29)23-14-6-10-19-9-4-5-12-21(19)23;1-18-8-7-15-26(16-18)24(27)22-13-6-11-20(25-22)17-29(2,28)23-14-5-10-19-9-3-4-12-21(19)23/h4-7,9-14H,3,8,15-18H2,1-2H3;3-6,9-14,18H,2,7-8,15-17H2,1H3
InChIKeyXJPBKMXTHTUZRD-UHFFFAOYSA-N
MW827.13 g/mol
LogP9.15
Rot. Bonds8

About (3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone

(3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 123915548) has the molecular formula C49H54N4O4S2 and a molecular weight of 827.13 g/mol. Its IUPAC name is (3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID123915548
Molecular FormulaC49H54N4O4S2
Molecular Weight827.13 g/mol
Exact Mass826.36
IUPAC Name(3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCCC(C)(C)C2)n1)c1cccc2ccccc12.C=S(=O)(Cc1cccc(C(=O)N2CCCC(C)C2)n1)c1cccc2ccccc12
InChIInChI=1S/C25H28N2O2S.C24H26N2O2S/c1-25(2)15-8-16-27(18-25)24(28)22-13-7-11-20(26-22)17-30(3,29)23-14-6-10-19-9-4-5-12-21(19)23;1-18-8-7-15-26(16-18)24(27)22-13-6-11-20(25-22)17-29(2,28)23-14-5-10-19-9-3-4-12-21(19)23/h4-7,9-14H,3,8,15-18H2,1-2H3;3-6,9-14,18H,2,7-8,15-17H2,1H3
InChIKeyXJPBKMXTHTUZRD-UHFFFAOYSA-N
XLogP9.15
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.13
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of (3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone (CID 123915548) is (3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone is C=S(=O)(Cc1cccc(C(=O)N2CCCC(C)(C)C2)n1)c1cccc2ccccc12.C=S(=O)(Cc1cccc(C(=O)N2CCCC(C)C2)n1)c1cccc2ccccc12.
What is the InChIKey of (3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is XJPBKMXTHTUZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S.C24H26N2O2S/c1-25(2)15-8-16-27(18-25)24(28)22-13-7-11-20(26-22)17-30(3,29)23-14-6-10-19-9-4-5-12-21(19)23;1-18-8-7-15-26(16-18)24(27)22-13-6-11-20(25-22)17-29(2,28)23-14-5-10-19-9-3-4-12-21(19)23/h4-7,9-14H,3,8,15-18H2,1-2H3;3-6,9-14,18H,2,7-8,15-17H2,1H3.
What are the key properties of (3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
(3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 827.13 g/mol, XLogP of 9.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpiperidin-1-yl)-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 123915548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).