2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid

C26H28N4O4S — CID 50781900

IUPAC2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)NCc4cccs4)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C26H28N4O4S/c1-18-4-6-19(7-5-18)25(32)28-23-9-8-20(15-22(23)26(33)34)30-12-10-29(11-13-30)17-24(31)27-16-21-3-2-14-35-21/h2-9,14-15H,10-13,16-17H2,1H3,(H,27,31)(H,28,32)(H,33,34)
InChIKeyBSEJRDPBLSDBIP-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.45
Rot. Bonds8

About 2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid

2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid (PubChem CID 50781900) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid
PubChem CID50781900
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)NCc4cccs4)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C26H28N4O4S/c1-18-4-6-19(7-5-18)25(32)28-23-9-8-20(15-22(23)26(33)34)30-12-10-29(11-13-30)17-24(31)27-16-21-3-2-14-35-21/h2-9,14-15H,10-13,16-17H2,1H3,(H,27,31)(H,28,32)(H,33,34)
InChIKeyBSEJRDPBLSDBIP-UHFFFAOYSA-N
XLogP3.45
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782003
5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid
CID 50781901
2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50782397
2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781865
2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
CID 43521795
5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782098
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782597
2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782463
2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50782268
2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097
5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 50782780
5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50780906

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid (CID 50781900) is 2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid is Cc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)NCc4cccs4)CC3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid?
The InChIKey is BSEJRDPBLSDBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-18-4-6-19(7-5-18)25(32)28-23-9-8-20(15-22(23)26(33)34)30-12-10-29(11-13-30)17-24(31)27-16-21-3-2-14-35-21/h2-9,14-15H,10-13,16-17H2,1H3,(H,27,31)(H,28,32)(H,33,34).
What are the key properties of 2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid?
2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid has a molecular weight of 492.60 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50781900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).