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

C30H29N3OS — CID 6414107

IUPAC(4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(CSc3ccc(-c4ccc(-c5ccccc5)cc4)nn3)cc2)CC1
InChIInChI=1S/C30H29N3OS/c1-22-17-19-33(20-18-22)30(34)27-9-7-23(8-10-27)21-35-29-16-15-28(31-32-29)26-13-11-25(12-14-26)24-5-3-2-4-6-24/h2-16,22H,17-21H2,1H3
InChIKeyVEEJTFVJTXQDJH-UHFFFAOYSA-N
MW479.65 g/mol
LogP6.97
Rot. Bonds6

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

(4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone (PubChem CID 6414107) has the molecular formula C30H29N3OS and a molecular weight of 479.65 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone
PubChem CID6414107
Molecular FormulaC30H29N3OS
Molecular Weight479.65 g/mol
Exact Mass479.20
IUPAC Name(4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(CSc3ccc(-c4ccc(-c5ccccc5)cc4)nn3)cc2)CC1
InChIInChI=1S/C30H29N3OS/c1-22-17-19-33(20-18-22)30(34)27-9-7-23(8-10-27)21-35-29-16-15-28(31-32-29)26-13-11-25(12-14-26)24-5-3-2-4-6-24/h2-16,22H,17-21H2,1H3
InChIKeyVEEJTFVJTXQDJH-UHFFFAOYSA-N
XLogP6.97
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 17312948
morpholin-4-yl-[5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-yl]methanone
CID 6402590
(4-methylpiperidin-1-yl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]methanone
CID 53035074
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119520631
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86977180
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
[4-[4-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 134801691
phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143
2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid
CID 119178245
N-cyclohexyl-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 42763708
[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622830

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone (CID 6414107) is (4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone is CC1CCN(C(=O)c2ccc(CSc3ccc(-c4ccc(-c5ccccc5)cc4)nn3)cc2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone?
The InChIKey is VEEJTFVJTXQDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3OS/c1-22-17-19-33(20-18-22)30(34)27-9-7-23(8-10-27)21-35-29-16-15-28(31-32-29)26-13-11-25(12-14-26)24-5-3-2-4-6-24/h2-16,22H,17-21H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone?
(4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone has a molecular weight of 479.65 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 6414107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).