[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride

C15H16Cl3N3O2S — CID 119815621

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCl.NCc1nc(C(=O)N2CCC(Oc3ccc(Cl)c(Cl)c3)C2)cs1
InChIInChI=1S/C15H15Cl2N3O2S.ClH/c16-11-2-1-9(5-12(11)17)22-10-3-4-20(7-10)15(21)13-8-23-14(6-18)19-13;/h1-2,5,8,10H,3-4,6-7,18H2;1H
InChIKeyOIGVPSBUXCSNBO-UHFFFAOYSA-N
MW408.74 g/mol
LogP3.62
Rot. Bonds4

About [2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride

[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119815621) has the molecular formula C15H16Cl3N3O2S and a molecular weight of 408.74 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119815621
Molecular FormulaC15H16Cl3N3O2S
Molecular Weight408.74 g/mol
Exact Mass407.00
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCl.NCc1nc(C(=O)N2CCC(Oc3ccc(Cl)c(Cl)c3)C2)cs1
InChIInChI=1S/C15H15Cl2N3O2S.ClH/c16-11-2-1-9(5-12(11)17)22-10-3-4-20(7-10)15(21)13-8-23-14(6-18)19-13;/h1-2,5,8,10H,3-4,6-7,18H2;1H
InChIKeyOIGVPSBUXCSNBO-UHFFFAOYSA-N
XLogP3.62
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.74
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119758493
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532978
[4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119341930
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
CID 119802695
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 66379644
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-ethoxypiperidin-1-yl)methanone
CID 66375737
(1-aminocyclopentyl)-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119341932
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220790
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone
CID 119725047
2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120796027
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 119704882
[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-[3-methyl-5-(methylamino)-1,2-thiazol-4-yl]methanone
CID 91644564

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride (CID 119815621) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride is Cl.NCc1nc(C(=O)N2CCC(Oc3ccc(Cl)c(Cl)c3)C2)cs1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is OIGVPSBUXCSNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O2S.ClH/c16-11-2-1-9(5-12(11)17)22-10-3-4-20(7-10)15(21)13-8-23-14(6-18)19-13;/h1-2,5,8,10H,3-4,6-7,18H2;1H.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 408.74 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119815621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).