2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide

C21H17Cl4N3O2S — CID 22196687

IUPAC2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide
SMILESO=C(CN1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H17Cl4N3O2S/c22-12-4-5-13-16(10-12)31-20(18(13)24)21(30)28-8-6-27(7-9-28)11-17(29)26-15-3-1-2-14(23)19(15)25/h1-5,10H,6-9,11H2,(H,26,29)
InChIKeyKDBLXYLQGOHNQQ-UHFFFAOYSA-N
MW517.27 g/mol
LogP5.91
Rot. Bonds4

About 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide

2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide (PubChem CID 22196687) has the molecular formula C21H17Cl4N3O2S and a molecular weight of 517.27 g/mol. Its IUPAC name is 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide
PubChem CID22196687
Molecular FormulaC21H17Cl4N3O2S
Molecular Weight517.27 g/mol
Exact Mass514.98
IUPAC Name2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide
SMILESO=C(CN1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H17Cl4N3O2S/c22-12-4-5-13-16(10-12)31-20(18(13)24)21(30)28-8-6-27(7-9-28)11-17(29)26-15-3-1-2-14(23)19(15)25/h1-5,10H,6-9,11H2,(H,26,29)
InChIKeyKDBLXYLQGOHNQQ-UHFFFAOYSA-N
XLogP5.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.27
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196684
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 22196717
N-(5-chloro-2-pyridinyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196762
N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196721
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 22196659
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 22196702
N-(3-cyanothiophen-2-yl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196757
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 22196869
ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 22196672
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 22196652
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 22196754
N-(2,3-dichlorophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 42918042

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide?
The IUPAC name of 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide (CID 22196687) is 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide?
The canonical SMILES for 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide is O=C(CN1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide?
The InChIKey is KDBLXYLQGOHNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl4N3O2S/c22-12-4-5-13-16(10-12)31-20(18(13)24)21(30)28-8-6-27(7-9-28)11-17(29)26-15-3-1-2-14(23)19(15)25/h1-5,10H,6-9,11H2,(H,26,29).
What are the key properties of 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide?
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide has a molecular weight of 517.27 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide is sourced from PubChem (CID 22196687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).