[4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone

C16H23N3OS — CID 81456150

IUPAC[4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone
SMILESCC1(C(=O)N2CCN(c3cccc(N)c3)CC2)CCCS1
InChIInChI=1S/C16H23N3OS/c1-16(6-3-11-21-16)15(20)19-9-7-18(8-10-19)14-5-2-4-13(17)12-14/h2,4-5,12H,3,6-11,17H2,1H3
InChIKeyLMMJMLQQPLJGFW-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.20
Rot. Bonds2

About [4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone

[4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone (PubChem CID 81456150) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is [4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone
PubChem CID81456150
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name[4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone
SMILESCC1(C(=O)N2CCN(c3cccc(N)c3)CC2)CCCS1
InChIInChI=1S/C16H23N3OS/c1-16(6-3-11-21-16)15(20)19-9-7-18(8-10-19)14-5-2-4-13(17)12-14/h2,4-5,12H,3,6-11,17H2,1H3
InChIKeyLMMJMLQQPLJGFW-UHFFFAOYSA-N
XLogP2.20
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone?
The IUPAC name of [4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone (CID 81456150) is [4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone.
What is the SMILES notation for [4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone?
The canonical SMILES for [4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone is CC1(C(=O)N2CCN(c3cccc(N)c3)CC2)CCCS1.
What is the InChIKey of [4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone?
The InChIKey is LMMJMLQQPLJGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-16(6-3-11-21-16)15(20)19-9-7-18(8-10-19)14-5-2-4-13(17)12-14/h2,4-5,12H,3,6-11,17H2,1H3.
What are the key properties of [4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone?
[4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone has a molecular weight of 305.45 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone is sourced from PubChem (CID 81456150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).