5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid

C22H23N5O3S — CID 50782780

IUPAC5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
SMILESO=C(Cc1cccs1)Nc1ccc(N2CCCN(c3ncccn3)CC2)cc1C(=O)O
InChIInChI=1S/C22H23N5O3S/c28-20(15-17-4-1-13-31-17)25-19-6-5-16(14-18(19)21(29)30)26-9-3-10-27(12-11-26)22-23-7-2-8-24-22/h1-2,4-8,13-14H,3,9-12,15H2,(H,25,28)(H,29,30)
InChIKeyTYQPXSYVLNSZFO-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.13
Rot. Bonds6

About 5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid

5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid (PubChem CID 50782780) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
PubChem CID50782780
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
SMILESO=C(Cc1cccs1)Nc1ccc(N2CCCN(c3ncccn3)CC2)cc1C(=O)O
InChIInChI=1S/C22H23N5O3S/c28-20(15-17-4-1-13-31-17)25-19-6-5-16(14-18(19)21(29)30)26-9-3-10-27(12-11-26)22-23-7-2-8-24-22/h1-2,4-8,13-14H,3,9-12,15H2,(H,25,28)(H,29,30)
InChIKeyTYQPXSYVLNSZFO-UHFFFAOYSA-N
XLogP3.13
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 50782145
2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 50781058
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057985
5-amino-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63115689
N-[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 110668031
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 112994685
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325325
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 26570264
2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782928
2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325258
5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 50782756
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 7744758

Frequently Asked Questions

What is the IUPAC name of 5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
The IUPAC name of 5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid (CID 50782780) is 5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
The canonical SMILES for 5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid is O=C(Cc1cccs1)Nc1ccc(N2CCCN(c3ncccn3)CC2)cc1C(=O)O.
What is the InChIKey of 5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
The InChIKey is TYQPXSYVLNSZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c28-20(15-17-4-1-13-31-17)25-19-6-5-16(14-18(19)21(29)30)26-9-3-10-27(12-11-26)22-23-7-2-8-24-22/h1-2,4-8,13-14H,3,9-12,15H2,(H,25,28)(H,29,30).
What are the key properties of 5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid has a molecular weight of 437.53 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 50782780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).