[3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride

C17H23Cl2N3OS2 — CID 119492611

IUPAC[3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride
SMILESCNC1CCCN(C(=O)c2ccccc2SCc2cscn2)C1.Cl.Cl
InChIInChI=1S/C17H21N3OS2.2ClH/c1-18-13-5-4-8-20(9-13)17(21)15-6-2-3-7-16(15)23-11-14-10-22-12-19-14;;/h2-3,6-7,10,12-13,18H,4-5,8-9,11H2,1H3;2*1H
InChIKeyGHJUNQYSTSNBIS-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.10
Rot. Bonds5

About [3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride

[3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride (PubChem CID 119492611) has the molecular formula C17H23Cl2N3OS2 and a molecular weight of 420.43 g/mol. Its IUPAC name is [3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride
PubChem CID119492611
Molecular FormulaC17H23Cl2N3OS2
Molecular Weight420.43 g/mol
Exact Mass419.07
IUPAC Name[3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride
SMILESCNC1CCCN(C(=O)c2ccccc2SCc2cscn2)C1.Cl.Cl
InChIInChI=1S/C17H21N3OS2.2ClH/c1-18-13-5-4-8-20(9-13)17(21)15-6-2-3-7-16(15)23-11-14-10-22-12-19-14;;/h2-3,6-7,10,12-13,18H,4-5,8-9,11H2,1H3;2*1H
InChIKeyGHJUNQYSTSNBIS-UHFFFAOYSA-N
XLogP4.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
CID 134020884
[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119491725
(3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 38463492
[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 119491726
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155278
(3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid
CID 119173516
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 56556157
N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46403262
[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
CID 30767973
[4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
CID 55536453
2-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119593229
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36543881

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride (CID 119492611) is [3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride is CNC1CCCN(C(=O)c2ccccc2SCc2cscn2)C1.Cl.Cl.
What is the InChIKey of [3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride?
The InChIKey is GHJUNQYSTSNBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2.2ClH/c1-18-13-5-4-8-20(9-13)17(21)15-6-2-3-7-16(15)23-11-14-10-22-12-19-14;;/h2-3,6-7,10,12-13,18H,4-5,8-9,11H2,1H3;2*1H.
What are the key properties of [3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride?
[3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride has a molecular weight of 420.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119492611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).