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

C23H21Cl2N3O3S — CID 170904011

IUPAC2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2sc3cc(Cl)ccc3c2Cl)cc1C
InChIInChI=1S/C23H21Cl2N3O3S/c1-12-3-5-15(9-13(12)2)27-19(29)11-17-22(30)26-7-8-28(17)23(31)21-20(25)16-6-4-14(24)10-18(16)32-21/h3-6,9-10,17H,7-8,11H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyHFCGUEMWYGILEH-UHFFFAOYSA-N
MW490.41 g/mol
LogP4.79
Rot. Bonds4

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

2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 170904011) has the molecular formula C23H21Cl2N3O3S and a molecular weight of 490.41 g/mol. Its IUPAC name is 2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID170904011
Molecular FormulaC23H21Cl2N3O3S
Molecular Weight490.41 g/mol
Exact Mass489.07
IUPAC Name2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2sc3cc(Cl)ccc3c2Cl)cc1C
InChIInChI=1S/C23H21Cl2N3O3S/c1-12-3-5-15(9-13(12)2)27-19(29)11-17-22(30)26-7-8-28(17)23(31)21-20(25)16-6-4-14(24)10-18(16)32-21/h3-6,9-10,17H,7-8,11H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyHFCGUEMWYGILEH-UHFFFAOYSA-N
XLogP4.79
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 17036604
2-[1-(3,4-dimethylbenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2813215
(2R)-N-(3-chlorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 40769227
2-[(2R)-1-(4-chlorobenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6975965
ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 29161100
N-(4-acetamidophenyl)-2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetamide
CID 97033698
N-(4-acetamidophenyl)-2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetamide
CID 71668630
2-[(2S)-1-(3,5-dimethoxybenzoyl)-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 41281853
methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 2814480
decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093847
2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 97033684
(2R)-N-(2,4-difluorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 6975937

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide (CID 170904011) is 2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2sc3cc(Cl)ccc3c2Cl)cc1C.
What is the InChIKey of 2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is HFCGUEMWYGILEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3S/c1-12-3-5-15(9-13(12)2)27-19(29)11-17-22(30)26-7-8-28(17)23(31)21-20(25)16-6-4-14(24)10-18(16)32-21/h3-6,9-10,17H,7-8,11H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide?
2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 490.41 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 170904011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).