4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid

C20H22N2O4S — CID 120549555

IUPAC4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCc3ccc(C(=O)O)cc3)CC2)s1
InChIInChI=1S/C20H22N2O4S/c1-14-2-8-17(27-14)19(24)22-12-10-21(11-13-22)18(23)9-5-15-3-6-16(7-4-15)20(25)26/h2-4,6-8H,5,9-13H2,1H3,(H,25,26)
InChIKeyAZCUMSJAHVXHPB-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.67
Rot. Bonds5

About 4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid

4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid (PubChem CID 120549555) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
PubChem CID120549555
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCc3ccc(C(=O)O)cc3)CC2)s1
InChIInChI=1S/C20H22N2O4S/c1-14-2-8-17(27-14)19(24)22-12-10-21(11-13-22)18(23)9-5-15-3-6-16(7-4-15)20(25)26/h2-4,6-8H,5,9-13H2,1H3,(H,25,26)
InChIKeyAZCUMSJAHVXHPB-UHFFFAOYSA-N
XLogP2.67
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one
CID 55975598
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
CID 155937619
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one
CID 60551588
[4-(aminomethyl)phenyl]-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119301454
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
CID 119184995
4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588
4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 82071036

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid (CID 120549555) is 4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid is Cc1ccc(C(=O)N2CCN(C(=O)CCc3ccc(C(=O)O)cc3)CC2)s1.
What is the InChIKey of 4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid?
The InChIKey is AZCUMSJAHVXHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-14-2-8-17(27-14)19(24)22-12-10-21(11-13-22)18(23)9-5-15-3-6-16(7-4-15)20(25)26/h2-4,6-8H,5,9-13H2,1H3,(H,25,26).
What are the key properties of 4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid?
4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid has a molecular weight of 386.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120549555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).