[(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone

C20H24N4OS — CID 87761635

IUPAC[(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone
SMILESC[C@H]1CCCN(C(=O)[C@@H]2Cc3ccccc3N2c2ccc(=S)n(C)n2)C1
InChIInChI=1S/C20H24N4OS/c1-14-6-5-11-23(13-14)20(25)17-12-15-7-3-4-8-16(15)24(17)18-9-10-19(26)22(2)21-18/h3-4,7-10,14,17H,5-6,11-13H2,1-2H3/t14-,17-/m0/s1
InChIKeyKRSUSOLADIZLRW-YOEHRIQHSA-N
MW368.51 g/mol
LogP3.47
Rot. Bonds2

About [(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone

[(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone (PubChem CID 87761635) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is [(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone
PubChem CID87761635
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name[(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone
SMILESC[C@H]1CCCN(C(=O)[C@@H]2Cc3ccccc3N2c2ccc(=S)n(C)n2)C1
InChIInChI=1S/C20H24N4OS/c1-14-6-5-11-23(13-14)20(25)17-12-15-7-3-4-8-16(15)24(17)18-9-10-19(26)22(2)21-18/h3-4,7-10,14,17H,5-6,11-13H2,1-2H3/t14-,17-/m0/s1
InChIKeyKRSUSOLADIZLRW-YOEHRIQHSA-N
XLogP3.47
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methylpiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-1H-pyridazin-6-one
CID 69273701
(3-methylpiperidin-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroindol-2-yl]methanone
CID 69272501
6-[(2S)-2-(3,5-dimethylpiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-methylpyridazin-3-one
CID 69273338
(3-methylpiperidin-1-yl)-(1-pyridazin-3-yl-2,3-dihydroindol-2-yl)methanone
CID 69275502
6-[2-(3-ethylpyrrolidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-methylpyridazin-3-one
CID 69273449
[(2S)-1-(1,3-benzoxazol-2-yl)-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 11617471
(2S)-2-[(3R)-3-methylpiperidine-1-carbonyl]-2,3-dihydroindole-1-carboxylic acid
CID 69275495
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(1-pyridin-2-yl-2,3-dihydroindol-2-yl)methanone
CID 142690245
[(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 69273670
2-methyl-6-[2-methyl-2-[(3S)-3-methylpiperidine-1-carbonyl]-3H-indol-1-yl]pyridazin-3-one
CID 69272232
[(3R)-3-aminopiperidin-1-yl]-(1-pyrimidin-2-yl-2,3-dihydroindol-2-yl)methanone;dihydrochloride
CID 69273494
[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 30766849

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone?
The IUPAC name of [(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone (CID 87761635) is [(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone.
What is the SMILES notation for [(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone?
The canonical SMILES for [(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone is C[C@H]1CCCN(C(=O)[C@@H]2Cc3ccccc3N2c2ccc(=S)n(C)n2)C1.
What is the InChIKey of [(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone?
The InChIKey is KRSUSOLADIZLRW-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-14-6-5-11-23(13-14)20(25)17-12-15-7-3-4-8-16(15)24(17)18-9-10-19(26)22(2)21-18/h3-4,7-10,14,17H,5-6,11-13H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of [(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone?
[(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone has a molecular weight of 368.51 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone is sourced from PubChem (CID 87761635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).