2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid

C22H28N4O4S — CID 46363267

IUPAC2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid
SMILESCC(C)(C)NC(=O)CN1CCN(c2ccc(NC(=O)c3cccs3)cc2C(=O)O)CC1
InChIInChI=1S/C22H28N4O4S/c1-22(2,3)24-19(27)14-25-8-10-26(11-9-25)17-7-6-15(13-16(17)21(29)30)23-20(28)18-5-4-12-31-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,28)(H,24,27)(H,29,30)
InChIKeySTVFBRLALSVCOT-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.74
Rot. Bonds6

About 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid

2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid (PubChem CID 46363267) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid
PubChem CID46363267
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid
SMILESCC(C)(C)NC(=O)CN1CCN(c2ccc(NC(=O)c3cccs3)cc2C(=O)O)CC1
InChIInChI=1S/C22H28N4O4S/c1-22(2,3)24-19(27)14-25-8-10-26(11-9-25)17-7-6-15(13-16(17)21(29)30)23-20(28)18-5-4-12-31-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,28)(H,24,27)(H,29,30)
InChIKeySTVFBRLALSVCOT-UHFFFAOYSA-N
XLogP2.74
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-morpholin-4-yl-5-(thiophene-2-carbonylamino)benzoic acid
CID 783853
4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide
CID 42673301
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 969199
N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42678677
N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 42752944
N-[3-(diethylcarbamoyl)-4-piperidin-1-ylphenyl]thiophene-2-carboxamide
CID 1066015
2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 46363244
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid
CID 20930227
N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide
CID 42756086
4-(4-propylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoic acid
CID 46285334
N-[4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 7341667
4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42673267

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid?
The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid (CID 46363267) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid.
What is the SMILES notation for 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid?
The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid is CC(C)(C)NC(=O)CN1CCN(c2ccc(NC(=O)c3cccs3)cc2C(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid?
The InChIKey is STVFBRLALSVCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-22(2,3)24-19(27)14-25-8-10-26(11-9-25)17-7-6-15(13-16(17)21(29)30)23-20(28)18-5-4-12-31-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,28)(H,24,27)(H,29,30).
What are the key properties of 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid?
2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid has a molecular weight of 444.56 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid is sourced from PubChem (CID 46363267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).