[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride

C18H22ClN3O2S — CID 120625090

IUPAC[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3cc(N)ccc3C)CC2)s1.Cl
InChIInChI=1S/C18H21N3O2S.ClH/c1-12-3-5-14(19)11-15(12)17(22)20-7-9-21(10-8-20)18(23)16-6-4-13(2)24-16;/h3-6,11H,7-10,19H2,1-2H3;1H
InChIKeyZGGLSHYOWAMQHZ-UHFFFAOYSA-N
MW379.91 g/mol
LogP2.97
Rot. Bonds2

About [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride

[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride (PubChem CID 120625090) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
PubChem CID120625090
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3cc(N)ccc3C)CC2)s1.Cl
InChIInChI=1S/C18H21N3O2S.ClH/c1-12-3-5-14(19)11-15(12)17(22)20-7-9-21(10-8-20)18(23)16-6-4-13(2)24-16;/h3-6,11H,7-10,19H2,1-2H3;1H
InChIKeyZGGLSHYOWAMQHZ-UHFFFAOYSA-N
XLogP2.97
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 52.97
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

[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride
CID 120639154
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
(5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120635618
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626677
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride
CID 120619947
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120641373

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride (CID 120625090) is [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride is Cc1ccc(C(=O)N2CCN(C(=O)c3cc(N)ccc3C)CC2)s1.Cl.
What is the InChIKey of [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride?
The InChIKey is ZGGLSHYOWAMQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S.ClH/c1-12-3-5-14(19)11-15(12)17(22)20-7-9-21(10-8-20)18(23)16-6-4-13(2)24-16;/h3-6,11H,7-10,19H2,1-2H3;1H.
What are the key properties of [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride?
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride has a molecular weight of 379.91 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120625090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).