[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride

C17H31Cl2N5OS — CID 119869103

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCC1CCC(C)N1CCN1CCN(C(=O)c2csc(CN)n2)CC1.Cl.Cl
InChIInChI=1S/C17H29N5OS.2ClH/c1-13-3-4-14(2)22(13)10-7-20-5-8-21(9-6-20)17(23)15-12-24-16(11-18)19-15;;/h12-14H,3-11,18H2,1-2H3;2*1H
InChIKeyAEHYYXDHJYDCTP-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.08
Rot. Bonds5

About [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119869103) has the molecular formula C17H31Cl2N5OS and a molecular weight of 424.44 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119869103
Molecular FormulaC17H31Cl2N5OS
Molecular Weight424.44 g/mol
Exact Mass423.16
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCC1CCC(C)N1CCN1CCN(C(=O)c2csc(CN)n2)CC1.Cl.Cl
InChIInChI=1S/C17H29N5OS.2ClH/c1-13-3-4-14(2)22(13)10-7-20-5-8-21(9-6-20)17(23)15-12-24-16(11-18)19-15;;/h12-14H,3-11,18H2,1-2H3;2*1H
InChIKeyAEHYYXDHJYDCTP-UHFFFAOYSA-N
XLogP2.08
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
CID 119860162
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119855927
[2-(aminomethyl)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 66376431
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119857678
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-cyclohexylmethanone
CID 119755496
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 119708708
1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-methylpiperidine-4-carboxamide
CID 66375876
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-methylthiomorpholin-4-yl)methanone;hydrochloride
CID 119774202
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-ethoxypiperidin-1-yl)methanone
CID 66375737
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-tert-butylazepan-1-yl)methanone;hydrochloride
CID 119787768
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-ethenylpiperidin-1-yl)methanone
CID 119783247
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 66376624

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride (CID 119869103) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride is CC1CCC(C)N1CCN1CCN(C(=O)c2csc(CN)n2)CC1.Cl.Cl.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is AEHYYXDHJYDCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5OS.2ClH/c1-13-3-4-14(2)22(13)10-7-20-5-8-21(9-6-20)17(23)15-12-24-16(11-18)19-15;;/h12-14H,3-11,18H2,1-2H3;2*1H.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 424.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119869103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).