5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid

C20H22N4O5S — CID 154929721

IUPAC5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCC4)c3)CC2)s1
InChIInChI=1S/C20H22N4O5S/c25-19(17-5-6-18(30-17)20(26)27)23-11-9-21(10-12-23)14-3-4-15(24(28)29)16(13-14)22-7-1-2-8-22/h3-6,13H,1-2,7-12H2,(H,26,27)
InChIKeyPOLJXDDTDVQESJ-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.92
Rot. Bonds5

About 5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid

5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid (PubChem CID 154929721) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is 5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
PubChem CID154929721
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCC4)c3)CC2)s1
InChIInChI=1S/C20H22N4O5S/c25-19(17-5-6-18(30-17)20(26)27)23-11-9-21(10-12-23)14-3-4-15(24(28)29)16(13-14)22-7-1-2-8-22/h3-6,13H,1-2,7-12H2,(H,26,27)
InChIKeyPOLJXDDTDVQESJ-UHFFFAOYSA-N
XLogP2.92
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 166792027
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
(4-bromophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887650
(2,5-dichlorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2972663
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2968044
1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481
2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde
CID 87381804
2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2951905
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid (CID 154929721) is 5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCC4)c3)CC2)s1.
What is the InChIKey of 5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is POLJXDDTDVQESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c25-19(17-5-6-18(30-17)20(26)27)23-11-9-21(10-12-23)14-3-4-15(24(28)29)16(13-14)22-7-1-2-8-22/h3-6,13H,1-2,7-12H2,(H,26,27).
What are the key properties of 5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid?
5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 430.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 154929721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).