1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone

C16H19N3OS — CID 134027362

IUPAC1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone
SMILESCC1CCCN(C(=O)CSc2nncc3ccccc23)C1
InChIInChI=1S/C16H19N3OS/c1-12-5-4-8-19(10-12)15(20)11-21-16-14-7-3-2-6-13(14)9-17-18-16/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3
InChIKeyRFMBPABCXZWFKD-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.98
Rot. Bonds3

About 1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone

1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone (PubChem CID 134027362) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone
PubChem CID134027362
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone
SMILESCC1CCCN(C(=O)CSc2nncc3ccccc23)C1
InChIInChI=1S/C16H19N3OS/c1-12-5-4-8-19(10-12)15(20)11-21-16-14-7-3-2-6-13(14)9-17-18-16/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3
InChIKeyRFMBPABCXZWFKD-UHFFFAOYSA-N
XLogP2.98
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone
CID 51112965
1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone
CID 94504808
1-[(2R)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone
CID 94504807
N-cyclopentyl-2-phthalazin-1-ylsulfanylacetamide
CID 47148421
1-(3-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
CID 2948345
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
3-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7421358
(4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25484630
2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
CID 6404228
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 40625942
3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42968012

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone?
The IUPAC name of 1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone (CID 134027362) is 1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone is CC1CCCN(C(=O)CSc2nncc3ccccc23)C1.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone?
The InChIKey is RFMBPABCXZWFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12-5-4-8-19(10-12)15(20)11-21-16-14-7-3-2-6-13(14)9-17-18-16/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3.
What are the key properties of 1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone?
1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone has a molecular weight of 301.41 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone is sourced from PubChem (CID 134027362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).