(3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C21H21N3OS — CID 134045017

IUPAC(3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1sccc1-c1ccccc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H21N3OS/c25-21(20-19(8-14-26-20)18-6-2-1-3-7-18)24-12-10-23(11-13-24)16-17-5-4-9-22-15-17/h1-9,14-15H,10-13,16H2
InChIKeyXFJMHHQWEVKSCW-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.77
Rot. Bonds4

About (3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

(3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 134045017) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID134045017
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name(3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1sccc1-c1ccccc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H21N3OS/c25-21(20-19(8-14-26-20)18-6-2-1-3-7-18)24-12-10-23(11-13-24)16-17-5-4-9-22-15-17/h1-9,14-15H,10-13,16H2
InChIKeyXFJMHHQWEVKSCW-UHFFFAOYSA-N
XLogP3.77
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55483189
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 134035765
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564
(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 78950056
morpholin-4-yl-(3-phenylthiophen-2-yl)methanone
CID 18105345
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
(4-benzhydrylpiperazin-1-yl)-(3-phenylthiophen-2-yl)methanone
CID 2444171
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid
CID 60949229
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
(5-methyl-1-phenylpyrazol-4-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 134035746

Frequently Asked Questions

What is the IUPAC name of (3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 134045017) is (3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1sccc1-c1ccccc1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of (3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is XFJMHHQWEVKSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c25-21(20-19(8-14-26-20)18-6-2-1-3-7-18)24-12-10-23(11-13-24)16-17-5-4-9-22-15-17/h1-9,14-15H,10-13,16H2.
What are the key properties of (3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
(3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 363.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134045017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).