[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone

C23H25N3OS — CID 19644598

IUPAC[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccc(CNc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)s1
InChIInChI=1S/C23H25N3OS/c1-18-7-12-22(28-18)17-24-20-8-10-21(11-9-20)25-13-15-26(16-14-25)23(27)19-5-3-2-4-6-19/h2-12,24H,13-17H2,1H3
InChIKeyHAQPJYSXKNRFSP-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.63
Rot. Bonds5

About [4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone

[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone (PubChem CID 19644598) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is [4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone
PubChem CID19644598
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccc(CNc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)s1
InChIInChI=1S/C23H25N3OS/c1-18-7-12-22(28-18)17-24-20-8-10-21(11-9-20)25-13-15-26(16-14-25)23(27)19-5-3-2-4-6-19/h2-12,24H,13-17H2,1H3
InChIKeyHAQPJYSXKNRFSP-UHFFFAOYSA-N
XLogP4.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

phenyl-[4-[4-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 167174450
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
CID 5224012
[4-(naphthalen-2-ylmethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 91187389
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
[4-(cyclopentylmethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 90728867
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]propanamide
CID 2988409
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 1055921
[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 168583750
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111897643
[4-[(tert-butylamino)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 59768410
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
N-[4-(4-benzoylpiperazin-1-yl)phenyl]cyclopentanecarboxamide
CID 1055927

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone (CID 19644598) is [4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone is Cc1ccc(CNc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)s1.
What is the InChIKey of [4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is HAQPJYSXKNRFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-18-7-12-22(28-18)17-24-20-8-10-21(11-9-20)25-13-15-26(16-14-25)23(27)19-5-3-2-4-6-19/h2-12,24H,13-17H2,1H3.
What are the key properties of [4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone?
[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 391.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 19644598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).