[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride

C14H21Cl2N5OS — CID 120806956

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc(-c2ncc(C(=O)N3CCC(C)(CN)C3)s2)cn1
InChIInChI=1S/C14H19N5OS.2ClH/c1-14(8-15)3-4-19(9-14)13(20)11-6-16-12(21-11)10-5-17-18(2)7-10;;/h5-7H,3-4,8-9,15H2,1-2H3;2*1H
InChIKeyXNEAKRBHAQBMAV-UHFFFAOYSA-N
MW378.33 g/mol
LogP2.20
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride (PubChem CID 120806956) has the molecular formula C14H21Cl2N5OS and a molecular weight of 378.33 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
PubChem CID120806956
Molecular FormulaC14H21Cl2N5OS
Molecular Weight378.33 g/mol
Exact Mass377.08
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc(-c2ncc(C(=O)N3CCC(C)(CN)C3)s2)cn1
InChIInChI=1S/C14H19N5OS.2ClH/c1-14(8-15)3-4-19(9-14)13(20)11-6-16-12(21-11)10-5-17-18(2)7-10;;/h5-7H,3-4,8-9,15H2,1-2H3;2*1H
InChIKeyXNEAKRBHAQBMAV-UHFFFAOYSA-N
XLogP2.20
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride
CID 120806262
[(3R)-3-(methylaminomethyl)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 124684814
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenyl-1,2-thiazol-5-yl)methanone
CID 120803771
[4-(2-methylpropoxy)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 56788126
[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 127310888
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-cyclopropyl-1-methylpyrazol-4-yl)methanone;hydrochloride
CID 120805504
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 120805049
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120807964
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 120809839
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 120806775
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 120804313
[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 127764086

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride (CID 120806956) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride is Cl.Cl.Cn1cc(-c2ncc(C(=O)N3CCC(C)(CN)C3)s2)cn1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The InChIKey is XNEAKRBHAQBMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS.2ClH/c1-14(8-15)3-4-19(9-14)13(20)11-6-16-12(21-11)10-5-17-18(2)7-10;;/h5-7H,3-4,8-9,15H2,1-2H3;2*1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride has a molecular weight of 378.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride is sourced from PubChem (CID 120806956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).