(5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride

C22H24ClN3O2S — CID 120635618

IUPAC(5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(=O)c2sc3ccccc3c2C)CC1.Cl
InChIInChI=1S/C22H23N3O2S.ClH/c1-14-7-8-16(23)13-18(14)21(26)24-9-11-25(12-10-24)22(27)20-15(2)17-5-3-4-6-19(17)28-20;/h3-8,13H,9-12,23H2,1-2H3;1H
InChIKeyOOQNYZTZTRRZSM-UHFFFAOYSA-N
MW429.97 g/mol
LogP4.12
Rot. Bonds2

About (5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride

(5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 120635618) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID120635618
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC Name(5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(=O)c2sc3ccccc3c2C)CC1.Cl
InChIInChI=1S/C22H23N3O2S.ClH/c1-14-7-8-16(23)13-18(14)21(26)24-9-11-25(12-10-24)22(27)20-15(2)17-5-3-4-6-19(17)28-20;/h3-8,13H,9-12,23H2,1-2H3;1H
InChIKeyOOQNYZTZTRRZSM-UHFFFAOYSA-N
XLogP4.12
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120625090
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945
(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 120501514
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride
CID 120639154
[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119333601
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 119333628
(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626677
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride
CID 120619947

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride (CID 120635618) is (5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride is Cc1ccc(N)cc1C(=O)N1CCN(C(=O)c2sc3ccccc3c2C)CC1.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is OOQNYZTZTRRZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S.ClH/c1-14-7-8-16(23)13-18(14)21(26)24-9-11-25(12-10-24)22(27)20-15(2)17-5-3-4-6-19(17)28-20;/h3-8,13H,9-12,23H2,1-2H3;1H.
What are the key properties of (5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride?
(5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 429.97 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120635618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).