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

C18H25Cl2N3OS2 — CID 119467582

IUPAC[2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
SMILESCc1nc(CSc2ccc(C(=O)N3CCCCC3CN)cc2)cs1.Cl.Cl
InChIInChI=1S/C18H23N3OS2.2ClH/c1-13-20-15(11-23-13)12-24-17-7-5-14(6-8-17)18(22)21-9-3-2-4-16(21)10-19;;/h5-8,11,16H,2-4,9-10,12,19H2,1H3;2*1H
InChIKeyIVXYDDCXKHHVFY-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.54
Rot. Bonds5

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

[2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride (PubChem CID 119467582) has the molecular formula C18H25Cl2N3OS2 and a molecular weight of 434.46 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
PubChem CID119467582
Molecular FormulaC18H25Cl2N3OS2
Molecular Weight434.46 g/mol
Exact Mass433.08
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
SMILESCc1nc(CSc2ccc(C(=O)N3CCCCC3CN)cc2)cs1.Cl.Cl
InChIInChI=1S/C18H23N3OS2.2ClH/c1-13-20-15(11-23-13)12-24-17-7-5-14(6-8-17)18(22)21-9-3-2-4-16(21)10-19;;/h5-8,11,16H,2-4,9-10,12,19H2,1H3;2*1H
InChIKeyIVXYDDCXKHHVFY-UHFFFAOYSA-N
XLogP4.54
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(4-methylphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 55552263
N-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxamide
CID 55520181
[(2S)-2-(aminomethyl)piperidin-1-yl]-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 125146266
[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 46551500
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
CID 119636735
[4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
CID 119645878
[3-(methylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119396467
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119630987
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
CID 119633327
[2-(aminomethyl)pyrrolidin-1-yl]-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 119631993
[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119634437
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
CID 119633701

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride (CID 119467582) is [2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride is Cc1nc(CSc2ccc(C(=O)N3CCCCC3CN)cc2)cs1.Cl.Cl.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride?
The InChIKey is IVXYDDCXKHHVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS2.2ClH/c1-13-20-15(11-23-13)12-24-17-7-5-14(6-8-17)18(22)21-9-3-2-4-16(21)10-19;;/h5-8,11,16H,2-4,9-10,12,19H2,1H3;2*1H.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride?
[2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride has a molecular weight of 434.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119467582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).