[1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine

C14H19N3O2S — CID 117176065

IUPAC[1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine
SMILESNCc1ccc2c(c1)C=C(CN1CCNCC1)S2(=O)=O
InChIInChI=1S/C14H19N3O2S/c15-9-11-1-2-14-12(7-11)8-13(20(14,18)19)10-17-5-3-16-4-6-17/h1-2,7-8,16H,3-6,9-10,15H2
InChIKeyFFBYZJLSFDSEEQ-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.18
Rot. Bonds3

About [1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine

[1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine (PubChem CID 117176065) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is [1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine.

Molecular Properties

Compound Name[1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine
PubChem CID117176065
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name[1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine
SMILESNCc1ccc2c(c1)C=C(CN1CCNCC1)S2(=O)=O
InChIInChI=1S/C14H19N3O2S/c15-9-11-1-2-14-12(7-11)8-13(20(14,18)19)10-17-5-3-16-4-6-17/h1-2,7-8,16H,3-6,9-10,15H2
InChIKeyFFBYZJLSFDSEEQ-UHFFFAOYSA-N
XLogP0.18
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-7-yl]methanamine
CID 117182938
[2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine
CID 117176086
[2-(piperazin-1-ylmethyl)-1-benzofuran-6-yl]methanamine
CID 117179209
3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 117203387
[2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine
CID 117179510
[1-ethyl-3-(piperazin-1-ylmethyl)indol-6-yl]methanamine
CID 117178747
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669
[2-ethoxy-4-(piperazin-1-ylmethyl)phenyl]methanamine
CID 84754915
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
(3-piperazin-1-ylphenyl)methanamine
CID 83775094
1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 11328765
3-[4-(piperazin-1-ylmethyl)phenyl]propanal
CID 117336777

Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine?
The IUPAC name of [1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine (CID 117176065) is [1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine.
What is the SMILES notation for [1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine?
The canonical SMILES for [1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine is NCc1ccc2c(c1)C=C(CN1CCNCC1)S2(=O)=O.
What is the InChIKey of [1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine?
The InChIKey is FFBYZJLSFDSEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c15-9-11-1-2-14-12(7-11)8-13(20(14,18)19)10-17-5-3-16-4-6-17/h1-2,7-8,16H,3-6,9-10,15H2.
What are the key properties of [1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine?
[1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine has a molecular weight of 293.39 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine is sourced from PubChem (CID 117176065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).