[2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C17H20ClN3OS — CID 25068664

IUPAC[2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCN1CCN(Cc2csc(N)c2C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H20ClN3OS/c1-20-6-8-21(9-7-20)10-13-11-23-17(19)15(13)16(22)12-2-4-14(18)5-3-12/h2-5,11H,6-10,19H2,1H3
InChIKeyFBLJFWZLJFATLC-UHFFFAOYSA-N
MW349.89 g/mol
LogP2.96
Rot. Bonds4

About [2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068664) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is [2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25068664
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name[2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCN1CCN(Cc2csc(N)c2C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H20ClN3OS/c1-20-6-8-21(9-7-20)10-13-11-23-17(19)15(13)16(22)12-2-4-14(18)5-3-12/h2-5,11H,6-10,19H2,1H3
InChIKeyFBLJFWZLJFATLC-UHFFFAOYSA-N
XLogP2.96
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068664) is [2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is CN1CCN(Cc2csc(N)c2C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is FBLJFWZLJFATLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-20-6-8-21(9-7-20)10-13-11-23-17(19)15(13)16(22)12-2-4-14(18)5-3-12/h2-5,11H,6-10,19H2,1H3.
What are the key properties of [2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 349.89 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).