3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one

C19H25N3O2S — CID 120501514

IUPAC3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one
SMILESCc1c(C(=O)N2CCN(C(=O)C(C)C(C)N)CC2)sc2ccccc12
InChIInChI=1S/C19H25N3O2S/c1-12(14(3)20)18(23)21-8-10-22(11-9-21)19(24)17-13(2)15-6-4-5-7-16(15)25-17/h4-7,12,14H,8-11,20H2,1-3H3
InChIKeyYHQFVRLHUIRMCS-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.48
Rot. Bonds3

About 3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one

3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one (PubChem CID 120501514) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one
PubChem CID120501514
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one
SMILESCc1c(C(=O)N2CCN(C(=O)C(C)C(C)N)CC2)sc2ccccc12
InChIInChI=1S/C19H25N3O2S/c1-12(14(3)20)18(23)21-8-10-22(11-9-21)19(24)17-13(2)15-6-4-5-7-16(15)25-17/h4-7,12,14H,8-11,20H2,1-3H3
InChIKeyYHQFVRLHUIRMCS-UHFFFAOYSA-N
XLogP2.48
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 119333628
(5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120635618
(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 62916236
2-(2-methoxyethylamino)-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 119801171
6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053949
(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
CID 166194679
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 18204303
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 8966514

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one (CID 120501514) is 3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one is Cc1c(C(=O)N2CCN(C(=O)C(C)C(C)N)CC2)sc2ccccc12.
What is the InChIKey of 3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one?
The InChIKey is YHQFVRLHUIRMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-12(14(3)20)18(23)21-8-10-22(11-9-21)19(24)17-13(2)15-6-4-5-7-16(15)25-17/h4-7,12,14H,8-11,20H2,1-3H3.
What are the key properties of 3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one?
3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one has a molecular weight of 359.50 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 120501514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).