(3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one

C17H18N2O3S — CID 96579371

IUPAC(3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccsc3)[C@@H](C)C2=O)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-16(20)19(14-3-5-15(22-2)6-4-14)9-8-18(12)17(21)13-7-10-23-11-13/h3-7,10-12H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyYLDWOVFYXUHENA-LBPRGKRZSA-N
MW330.41 g/mol
LogP2.63
Rot. Bonds3

About (3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one

(3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one (PubChem CID 96579371) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one
PubChem CID96579371
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccsc3)[C@@H](C)C2=O)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-16(20)19(14-3-5-15(22-2)6-4-14)9-8-18(12)17(21)13-7-10-23-11-13/h3-7,10-12H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyYLDWOVFYXUHENA-LBPRGKRZSA-N
XLogP2.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-3-methyl-4-(3-methylbenzoyl)piperazin-2-one
CID 42847321
4-(3-chlorobenzoyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
CID 42847320
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036020
1-(3-chloro-4-methylphenyl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036453
1-(4-bromophenyl)-4-(3-methoxybenzoyl)-3-methylpiperazin-2-one
CID 71954781
(3S)-1-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93321791
1-(4-methoxyphenyl)-3-methyl-4-thiophen-3-ylsulfonylpiperazin-2-one
CID 56909651
(3S)-4-(5-chloro-2-methylbenzoyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
CID 97135197
(3S)-4-[2-(2-methoxyethoxy)acetyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
CID 97133156
1-(4-ethylphenyl)-4-(3-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036089
(3S)-3-methyl-1-(4-phenoxyphenyl)-4-(thiophene-2-carbonyl)piperazin-2-one
CID 93292450
(3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 93322542

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one?
The IUPAC name of (3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one (CID 96579371) is (3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one is COc1ccc(N2CCN(C(=O)c3ccsc3)[C@@H](C)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one?
The InChIKey is YLDWOVFYXUHENA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-16(20)19(14-3-5-15(22-2)6-4-14)9-8-18(12)17(21)13-7-10-23-11-13/h3-7,10-12H,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one?
(3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one has a molecular weight of 330.41 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)-3-methyl-4-(thiophene-3-carbonyl)piperazin-2-one is sourced from PubChem (CID 96579371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).