[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride

C14H18BrCl2N3OS2 — CID 119540797

IUPAC[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCN(C(=O)c2csc(-c3cc(Br)cs3)n2)C1.Cl.Cl
InChIInChI=1S/C14H16BrN3OS2.2ClH/c1-16-5-9-2-3-18(6-9)14(19)11-8-21-13(17-11)12-4-10(15)7-20-12;;/h4,7-9,16H,2-3,5-6H2,1H3;2*1H
InChIKeySXGMHEDDFQVXGD-UHFFFAOYSA-N
MW459.26 g/mol
LogP4.16
Rot. Bonds4

About [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride

[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119540797) has the molecular formula C14H18BrCl2N3OS2 and a molecular weight of 459.26 g/mol. Its IUPAC name is [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119540797
Molecular FormulaC14H18BrCl2N3OS2
Molecular Weight459.26 g/mol
Exact Mass456.95
IUPAC Name[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCN(C(=O)c2csc(-c3cc(Br)cs3)n2)C1.Cl.Cl
InChIInChI=1S/C14H16BrN3OS2.2ClH/c1-16-5-9-2-3-18(6-9)14(19)11-8-21-13(17-11)12-4-10(15)7-20-12;;/h4,7-9,16H,2-3,5-6H2,1H3;2*1H
InChIKeySXGMHEDDFQVXGD-UHFFFAOYSA-N
XLogP4.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.26
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromothiophen-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538654
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539864
[4-(methylaminomethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 119546783
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119398069
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119395928
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 119546686
(5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119540200
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 119541911
[4-(methylaminomethyl)piperidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119546890
1-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55953967
[3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119397327
(2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide
CID 94370769

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (CID 119540797) is [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is CNCC1CCN(C(=O)c2csc(-c3cc(Br)cs3)n2)C1.Cl.Cl.
What is the InChIKey of [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is SXGMHEDDFQVXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS2.2ClH/c1-16-5-9-2-3-18(6-9)14(19)11-8-21-13(17-11)12-4-10(15)7-20-12;;/h4,7-9,16H,2-3,5-6H2,1H3;2*1H.
What are the key properties of [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 459.26 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119540797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).