(4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone

C24H25N3OS — CID 6418773

IUPAC(4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone
SMILESCC1CCN(C(=O)c2cccc(CSc3ccc(-c4ccccc4)nn3)c2)CC1
InChIInChI=1S/C24H25N3OS/c1-18-12-14-27(15-13-18)24(28)21-9-5-6-19(16-21)17-29-23-11-10-22(25-26-23)20-7-3-2-4-8-20/h2-11,16,18H,12-15,17H2,1H3
InChIKeyCGNFMBLCYSGLKV-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.31
Rot. Bonds5

About (4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone

(4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone (PubChem CID 6418773) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone
PubChem CID6418773
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name(4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone
SMILESCC1CCN(C(=O)c2cccc(CSc3ccc(-c4ccccc4)nn3)c2)CC1
InChIInChI=1S/C24H25N3OS/c1-18-12-14-27(15-13-18)24(28)21-9-5-6-19(16-21)17-29-23-11-10-22(25-26-23)20-7-3-2-4-8-20/h2-11,16,18H,12-15,17H2,1H3
InChIKeyCGNFMBLCYSGLKV-UHFFFAOYSA-N
XLogP5.31
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone (CID 6418773) is (4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone is CC1CCN(C(=O)c2cccc(CSc3ccc(-c4ccccc4)nn3)c2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone?
The InChIKey is CGNFMBLCYSGLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-18-12-14-27(15-13-18)24(28)21-9-5-6-19(16-21)17-29-23-11-10-22(25-26-23)20-7-3-2-4-8-20/h2-11,16,18H,12-15,17H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone?
(4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone has a molecular weight of 403.55 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 6418773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).