4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid

C22H28N4O4S — CID 20930227

IUPAC4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid
SMILESCCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2cccs2)CC1
InChIInChI=1S/C22H28N4O4S/c1-2-3-8-23-20(27)15-25-9-11-26(12-10-25)18-7-6-16(22(29)30)14-17(18)24-21(28)19-5-4-13-31-19/h4-7,13-14H,2-3,8-12,15H2,1H3,(H,23,27)(H,24,28)(H,29,30)
InChIKeyDYQWOGIDMFLOGW-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.74
Rot. Bonds9

About 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid

4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid (PubChem CID 20930227) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid
PubChem CID20930227
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid
SMILESCCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2cccs2)CC1
InChIInChI=1S/C22H28N4O4S/c1-2-3-8-23-20(27)15-25-9-11-26(12-10-25)18-7-6-16(22(29)30)14-17(18)24-21(28)19-5-4-13-31-19/h4-7,13-14H,2-3,8-12,15H2,1H3,(H,23,27)(H,24,28)(H,29,30)
InChIKeyDYQWOGIDMFLOGW-UHFFFAOYSA-N
XLogP2.74
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-propylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoic acid
CID 46285334
3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46285225
3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 20930248
3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 46285353
4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 20930232
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
CID 146054218
2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid
CID 46363267
4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
CID 53052985
ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate
CID 7328950
3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766503
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23881237
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 969199

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid?
The IUPAC name of 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid (CID 20930227) is 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid.
What is the SMILES notation for 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid?
The canonical SMILES for 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid is CCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2cccs2)CC1.
What is the InChIKey of 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid?
The InChIKey is DYQWOGIDMFLOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-2-3-8-23-20(27)15-25-9-11-26(12-10-25)18-7-6-16(22(29)30)14-17(18)24-21(28)19-5-4-13-31-19/h4-7,13-14H,2-3,8-12,15H2,1H3,(H,23,27)(H,24,28)(H,29,30).
What are the key properties of 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid?
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid has a molecular weight of 444.56 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid is sourced from PubChem (CID 20930227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).