[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride

C18H25Cl2N3OS — CID 119597371

IUPAC[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride
SMILESCC1CCCN(C(=O)c2cnc(Cc3ccccc3)s2)C1CN.Cl.Cl
InChIInChI=1S/C18H23N3OS.2ClH/c1-13-6-5-9-21(15(13)11-19)18(22)16-12-20-17(23-16)10-14-7-3-2-4-8-14;;/h2-4,7-8,12-13,15H,5-6,9-11,19H2,1H3;2*1H
InChIKeyNDMPVOUIRTZSMB-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.78
Rot. Bonds4

About [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride

[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride (PubChem CID 119597371) has the molecular formula C18H25Cl2N3OS and a molecular weight of 402.39 g/mol. Its IUPAC name is [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride
PubChem CID119597371
Molecular FormulaC18H25Cl2N3OS
Molecular Weight402.39 g/mol
Exact Mass401.11
IUPAC Name[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride
SMILESCC1CCCN(C(=O)c2cnc(Cc3ccccc3)s2)C1CN.Cl.Cl
InChIInChI=1S/C18H23N3OS.2ClH/c1-13-6-5-9-21(15(13)11-19)18(22)16-12-20-17(23-16)10-14-7-3-2-4-8-14;;/h2-4,7-8,12-13,15H,5-6,9-11,19H2,1H3;2*1H
InChIKeyNDMPVOUIRTZSMB-UHFFFAOYSA-N
XLogP3.78
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 125148041
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 124592696
[2-(aminomethyl)-3-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone
CID 103807129
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone
CID 124592514
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119597279
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-phenylmethoxyphenyl)methanone;hydrochloride
CID 119597209
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 131737123
2-(aminomethyl)-N-benzyl-3-methylpiperidine-1-carboxamide
CID 107654129
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
CID 95357666
[2-(aminomethyl)-3-methylpiperidin-1-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 119597118
1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355806
1-[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 124592809

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The IUPAC name of [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride (CID 119597371) is [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The canonical SMILES for [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride is CC1CCCN(C(=O)c2cnc(Cc3ccccc3)s2)C1CN.Cl.Cl.
What is the InChIKey of [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The InChIKey is NDMPVOUIRTZSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.2ClH/c1-13-6-5-9-21(15(13)11-19)18(22)16-12-20-17(23-16)10-14-7-3-2-4-8-14;;/h2-4,7-8,12-13,15H,5-6,9-11,19H2,1H3;2*1H.
What are the key properties of [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride has a molecular weight of 402.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride is sourced from PubChem (CID 119597371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).