(3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone

C14H16BrN3OS — CID 114889019

IUPAC(3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone
SMILESNc1c(C(=O)N2CCCC(N)C2)sc2cccc(Br)c12
InChIInChI=1S/C14H16BrN3OS/c15-9-4-1-5-10-11(9)12(17)13(20-10)14(19)18-6-2-3-8(16)7-18/h1,4-5,8H,2-3,6-7,16-17H2
InChIKeyHDVJGWWPHIEFFP-UHFFFAOYSA-N
MW354.27 g/mol
LogP2.81
Rot. Bonds1

About (3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone

(3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone (PubChem CID 114889019) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is (3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone
PubChem CID114889019
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name(3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone
SMILESNc1c(C(=O)N2CCCC(N)C2)sc2cccc(Br)c12
InChIInChI=1S/C14H16BrN3OS/c15-9-4-1-5-10-11(9)12(17)13(20-10)14(19)18-6-2-3-8(16)7-18/h1,4-5,8H,2-3,6-7,16-17H2
InChIKeyHDVJGWWPHIEFFP-UHFFFAOYSA-N
XLogP2.81
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 114888993
(3-amino-4-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114888933
(3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114889371
(3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114889372
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
[(3R)-3-aminopiperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 102978457
[(3S)-3-aminopiperidin-1-yl]-(2,6-dichlorophenyl)methanone;hydrochloride
CID 176515188
(3-aminopiperidin-1-yl)-(3-bromophenyl)methanone;hydrochloride
CID 119377080
2-(3-aminopiperidine-1-carbonyl)benzoic acid
CID 61403703
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79517608
(3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 114889369
1-(3-aminopiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115277240

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone?
The IUPAC name of (3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone (CID 114889019) is (3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone?
The canonical SMILES for (3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone is Nc1c(C(=O)N2CCCC(N)C2)sc2cccc(Br)c12.
What is the InChIKey of (3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone?
The InChIKey is HDVJGWWPHIEFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c15-9-4-1-5-10-11(9)12(17)13(20-10)14(19)18-6-2-3-8(16)7-18/h1,4-5,8H,2-3,6-7,16-17H2.
What are the key properties of (3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone?
(3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone has a molecular weight of 354.27 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone is sourced from PubChem (CID 114889019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).