[4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone

C13H19BrN2OS — CID 79997411

IUPAC[4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCC(CCN)CC2)sc1Br
InChIInChI=1S/C13H19BrN2OS/c1-9-8-11(18-12(9)14)13(17)16-6-3-10(2-5-15)4-7-16/h8,10H,2-7,15H2,1H3
InChIKeyXUKXHNQNPNGARB-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.02
Rot. Bonds3

About [4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone

[4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone (PubChem CID 79997411) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is [4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone
PubChem CID79997411
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name[4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCC(CCN)CC2)sc1Br
InChIInChI=1S/C13H19BrN2OS/c1-9-8-11(18-12(9)14)13(17)16-6-3-10(2-5-15)4-7-16/h8,10H,2-7,15H2,1H3
InChIKeyXUKXHNQNPNGARB-UHFFFAOYSA-N
XLogP3.02
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537560
(5-bromo-4-methylthiophen-2-yl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 79964467
1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 79954864
(5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone
CID 79987284
(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79964714
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 65238887
(5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 79996780
(5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone
CID 79917874
(4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 78968328
methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 79964024
[4-(2-aminoethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone
CID 82883937
3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79986679

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone (CID 79997411) is [4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone is Cc1cc(C(=O)N2CCC(CCN)CC2)sc1Br.
What is the InChIKey of [4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone?
The InChIKey is XUKXHNQNPNGARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-9-8-11(18-12(9)14)13(17)16-6-3-10(2-5-15)4-7-16/h8,10H,2-7,15H2,1H3.
What are the key properties of [4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone?
[4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone has a molecular weight of 331.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 79997411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).