3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid

C24H31N3O6S2 — CID 67408851

IUPAC3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(CCC(=O)O)s2)C(C(=O)NCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C24H31N3O6S2/c1-16(2)19-6-4-18(5-7-19)14-25-24(31)21-15-26(17(3)28)12-13-27(21)35(32,33)23-11-9-20(34-23)8-10-22(29)30/h4-7,9,11,16,21H,8,10,12-15H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyFUFMGZAKQWGDSV-UHFFFAOYSA-N
MW521.66 g/mol
LogP2.43
Rot. Bonds9

About 3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid

3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid (PubChem CID 67408851) has the molecular formula C24H31N3O6S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid
PubChem CID67408851
Molecular FormulaC24H31N3O6S2
Molecular Weight521.66 g/mol
Exact Mass521.17
IUPAC Name3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(CCC(=O)O)s2)C(C(=O)NCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C24H31N3O6S2/c1-16(2)19-6-4-18(5-7-19)14-25-24(31)21-15-26(17(3)28)12-13-27(21)35(32,33)23-11-9-20(34-23)8-10-22(29)30/h4-7,9,11,16,21H,8,10,12-15H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyFUFMGZAKQWGDSV-UHFFFAOYSA-N
XLogP2.43
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid with MolForge

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Related Compounds

(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
CID 67411867
4-acetyl-N-[(4-aminophenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 25055274
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate
CID 67410673
(2R)-4-acetyl-N-[2-[4-(dihydroxymethyl)phenyl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 143561481
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide
CID 87388447
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide
CID 67409094
(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90816332

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid?
The IUPAC name of 3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid (CID 67408851) is 3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid is CC(=O)N1CCN(S(=O)(=O)c2ccc(CCC(=O)O)s2)C(C(=O)NCc2ccc(C(C)C)cc2)C1.
What is the InChIKey of 3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid?
The InChIKey is FUFMGZAKQWGDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S2/c1-16(2)19-6-4-18(5-7-19)14-25-24(31)21-15-26(17(3)28)12-13-27(21)35(32,33)23-11-9-20(34-23)8-10-22(29)30/h4-7,9,11,16,21H,8,10,12-15H2,1-3H3,(H,25,31)(H,29,30).
What are the key properties of 3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid?
3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid has a molecular weight of 521.66 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid is sourced from PubChem (CID 67408851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).