[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone

C19H16Cl3N3OS — CID 55447565

IUPAC[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C19H16Cl3N3OS/c20-12-9-14(21)16-15(10-12)27-18(17(16)22)19(26)25-7-5-24(6-8-25)11-13-3-1-2-4-23-13/h1-4,9-10H,5-8,11H2
InChIKeyVUCJVQXQJBNKQJ-UHFFFAOYSA-N
MW440.78 g/mol
LogP5.21
Rot. Bonds3

About [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone

[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone (PubChem CID 55447565) has the molecular formula C19H16Cl3N3OS and a molecular weight of 440.78 g/mol. Its IUPAC name is [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone
PubChem CID55447565
Molecular FormulaC19H16Cl3N3OS
Molecular Weight440.78 g/mol
Exact Mass439.01
IUPAC Name[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C19H16Cl3N3OS/c20-12-9-14(21)16-15(10-12)27-18(17(16)22)19(26)25-7-5-24(6-8-25)11-13-3-1-2-4-23-13/h1-4,9-10H,5-8,11H2
InChIKeyVUCJVQXQJBNKQJ-UHFFFAOYSA-N
XLogP5.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.78
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone with MolForge

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Related Compounds

3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide
CID 55857963
1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 2402798
cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 56512019
1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3853391
N-(3,4-dichlorophenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184514
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 22196659
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 19616069
N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide
CID 47016277
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367
2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 166427945
oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 17365950

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone (CID 55447565) is [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone is O=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone?
The InChIKey is VUCJVQXQJBNKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3OS/c20-12-9-14(21)16-15(10-12)27-18(17(16)22)19(26)25-7-5-24(6-8-25)11-13-3-1-2-4-23-13/h1-4,9-10H,5-8,11H2.
What are the key properties of [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone?
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone has a molecular weight of 440.78 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 55447565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).