[1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid

C21H23N4O4PS — CID 69003485

IUPAC[1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC(P(=O)(O)O)CC2)nc1
InChIInChI=1S/C21H23N4O4PS/c22-17-5-3-14(19-2-1-11-31-19)12-18(17)24-21(26)15-4-6-20(23-13-15)25-9-7-16(8-10-25)30(27,28)29/h1-6,11-13,16H,7-10,22H2,(H,24,26)(H2,27,28,29)
InChIKeyLTQXSOCPIMFYTQ-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.79
Rot. Bonds5

About [1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid

[1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid (PubChem CID 69003485) has the molecular formula C21H23N4O4PS and a molecular weight of 458.48 g/mol. Its IUPAC name is [1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid
PubChem CID69003485
Molecular FormulaC21H23N4O4PS
Molecular Weight458.48 g/mol
Exact Mass458.12
IUPAC Name[1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC(P(=O)(O)O)CC2)nc1
InChIInChI=1S/C21H23N4O4PS/c22-17-5-3-14(19-2-1-11-31-19)12-18(17)24-21(26)15-4-6-20(23-13-15)25-9-7-16(8-10-25)30(27,28)29/h1-6,11-13,16H,7-10,22H2,(H,24,26)(H2,27,28,29)
InChIKeyLTQXSOCPIMFYTQ-UHFFFAOYSA-N
XLogP3.79
TPSA128.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide
CID 134535362
N-(2-amino-5-thiophen-2-ylphenyl)-6-(4,4-dimethyl-1,4-azasilinan-1-yl)pyridine-3-carboxamide
CID 25184385
N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-oxo-1,8-dioxa-3-azaspiro[4.5]decan-3-yl)pyridine-3-carboxamide
CID 139460390
N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide
CID 69101347
N-(2-amino-5-thiophen-2-ylphenyl)-6-(3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)pyridine-3-carboxamide
CID 139451621
N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 90115885
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
CID 69101017
3-amino-N-(2-amino-5-thiophen-2-ylphenyl)-4-hydrazinylbenzamide
CID 143026776
N-(2-amino-5-thiophen-2-ylphenyl)-3,4-dimethoxybenzamide
CID 59736817
N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 134535394
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-cyclopropyl-3-oxopropyl)benzamide
CID 59627263

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid?
The IUPAC name of [1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid (CID 69003485) is [1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid.
What is the SMILES notation for [1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid?
The canonical SMILES for [1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC(P(=O)(O)O)CC2)nc1.
What is the InChIKey of [1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid?
The InChIKey is LTQXSOCPIMFYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N4O4PS/c22-17-5-3-14(19-2-1-11-31-19)12-18(17)24-21(26)15-4-6-20(23-13-15)25-9-7-16(8-10-25)30(27,28)29/h1-6,11-13,16H,7-10,22H2,(H,24,26)(H2,27,28,29).
What are the key properties of [1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid?
[1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid has a molecular weight of 458.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid is sourced from PubChem (CID 69003485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).