(5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone

C21H22N4OS — CID 171797838

IUPAC(5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone
SMILESNc1cncc(C(=O)N2CCN(C(c3ccccc3)c3cccs3)CC2)c1
InChIInChI=1S/C21H22N4OS/c22-18-13-17(14-23-15-18)21(26)25-10-8-24(9-11-25)20(19-7-4-12-27-19)16-5-2-1-3-6-16/h1-7,12-15,20H,8-11,22H2
InChIKeyAJLUPWJIFQFYOU-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.27
Rot. Bonds4

About (5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone

(5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 171797838) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID171797838
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone
SMILESNc1cncc(C(=O)N2CCN(C(c3ccccc3)c3cccs3)CC2)c1
InChIInChI=1S/C21H22N4OS/c22-18-13-17(14-23-15-18)21(26)25-10-8-24(9-11-25)20(19-7-4-12-27-19)16-5-2-1-3-6-16/h1-7,12-15,20H,8-11,22H2
InChIKeyAJLUPWJIFQFYOU-UHFFFAOYSA-N
XLogP3.27
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(5-amino-3-pyridinyl)-(4-benzhydrylpiperazin-1-yl)methanone;methanol
CID 171797770
3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile
CID 171797581
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
(4-benzhydrylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 1154208
[4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 171797544
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 91938736
(4-benzhydrylpiperazin-1-yl)-(3,5-difluorophenyl)methanone
CID 9337064
(4-benzhydrylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 1343328
(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone
CID 9337184
(4-methylpiperazin-1-yl)-[5-(4-phenylpiperazine-1-carbonyl)-3-pyridinyl]methanone
CID 109104427
(4-benzhydrylpiperazin-1-yl)-quinoxalin-6-ylmethanone
CID 9337084
(4-benzhydrylpiperazin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 9041268

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone (CID 171797838) is (5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone is Nc1cncc(C(=O)N2CCN(C(c3ccccc3)c3cccs3)CC2)c1.
What is the InChIKey of (5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is AJLUPWJIFQFYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c22-18-13-17(14-23-15-18)21(26)25-10-8-24(9-11-25)20(19-7-4-12-27-19)16-5-2-1-3-6-16/h1-7,12-15,20H,8-11,22H2.
What are the key properties of (5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone?
(5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 378.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 171797838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).