[2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone

C13H14BrN3OS2 — CID 119633634

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone
SMILESNCC1CCCN1C(=O)c1csc(-c2ccc(Br)s2)n1
InChIInChI=1S/C13H14BrN3OS2/c14-11-4-3-10(20-11)12-16-9(7-19-12)13(18)17-5-1-2-8(17)6-15/h3-4,7-8H,1-2,5-6,15H2
InChIKeyZACNOSDKQDXRRO-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.20
Rot. Bonds3

About [2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone

[2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone (PubChem CID 119633634) has the molecular formula C13H14BrN3OS2 and a molecular weight of 372.31 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone
PubChem CID119633634
Molecular FormulaC13H14BrN3OS2
Molecular Weight372.31 g/mol
Exact Mass370.98
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone
SMILESNCC1CCCN1C(=O)c1csc(-c2ccc(Br)s2)n1
InChIInChI=1S/C13H14BrN3OS2/c14-11-4-3-10(20-11)12-16-9(7-19-12)13(18)17-5-1-2-8(17)6-15/h3-4,7-8H,1-2,5-6,15H2
InChIKeyZACNOSDKQDXRRO-UHFFFAOYSA-N
XLogP3.20
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119468776
[2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119468268
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 119633830
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119632194
[2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119467138
[(2S)-2-(aminomethyl)piperidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 124573522
[2-(aminomethyl)piperidin-1-yl]-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]methanone
CID 119466413
[2-(hydroxymethyl)pyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 61409006
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 79029130
[(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119412335
2-[1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371467
[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 71685067

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone (CID 119633634) is [2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone is NCC1CCCN1C(=O)c1csc(-c2ccc(Br)s2)n1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone?
The InChIKey is ZACNOSDKQDXRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS2/c14-11-4-3-10(20-11)12-16-9(7-19-12)13(18)17-5-1-2-8(17)6-15/h3-4,7-8H,1-2,5-6,15H2.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone has a molecular weight of 372.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 119633634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).