[4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride

C20H29Cl2N3OS2 — CID 119645878

IUPAC[4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc(SCc3csc(C)n3)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H27N3OS2.2ClH/c1-3-21-12-16-8-10-23(11-9-16)20(24)17-4-6-19(7-5-17)26-14-18-13-25-15(2)22-18;;/h4-7,13,16,21H,3,8-12,14H2,1-2H3;2*1H
InChIKeyZYDOKLYCGFIFKU-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.05
Rot. Bonds7

About [4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride

[4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride (PubChem CID 119645878) has the molecular formula C20H29Cl2N3OS2 and a molecular weight of 462.51 g/mol. Its IUPAC name is [4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
PubChem CID119645878
Molecular FormulaC20H29Cl2N3OS2
Molecular Weight462.51 g/mol
Exact Mass461.11
IUPAC Name[4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc(SCc3csc(C)n3)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H27N3OS2.2ClH/c1-3-21-12-16-8-10-23(11-9-16)20(24)17-4-6-19(7-5-17)26-14-18-13-25-15(2)22-18;;/h4-7,13,16,21H,3,8-12,14H2,1-2H3;2*1H
InChIKeyZYDOKLYCGFIFKU-UHFFFAOYSA-N
XLogP5.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxamide
CID 55520181
[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 46551500
[3-(methylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119396467
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
CID 119636735
N-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxamide
CID 55952538
[2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
CID 119467582
[4-(2-fluorophenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 24624238
[4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 112808785
[2-(4-methylphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 55552263
[4-(ethylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 80552437
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 31110939
(4-bromophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551597

Frequently Asked Questions

What is the IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride?
The IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride (CID 119645878) is [4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride.
What is the SMILES notation for [4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride?
The canonical SMILES for [4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride is CCNCC1CCN(C(=O)c2ccc(SCc3csc(C)n3)cc2)CC1.Cl.Cl.
What is the InChIKey of [4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride?
The InChIKey is ZYDOKLYCGFIFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS2.2ClH/c1-3-21-12-16-8-10-23(11-9-16)20(24)17-4-6-19(7-5-17)26-14-18-13-25-15(2)22-18;;/h4-7,13,16,21H,3,8-12,14H2,1-2H3;2*1H.
What are the key properties of [4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride?
[4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride has a molecular weight of 462.51 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119645878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).