N-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide

C24H29N2O2PS — CID 25012006

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide
SMILESCC(C)P(=O)(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)C(C)C
InChIInChI=1S/C24H29N2O2PS/c1-16(2)29(28,17(3)4)15-18-7-9-19(10-8-18)24(27)26-22-14-20(11-12-21(22)25)23-6-5-13-30-23/h5-14,16-17H,15,25H2,1-4H3,(H,26,27)
InChIKeyIOURSVZYUGYLLC-UHFFFAOYSA-N
MW440.55 g/mol
LogP6.93
Rot. Bonds7

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide (PubChem CID 25012006) has the molecular formula C24H29N2O2PS and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide
PubChem CID25012006
Molecular FormulaC24H29N2O2PS
Molecular Weight440.55 g/mol
Exact Mass440.17
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide
SMILESCC(C)P(=O)(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)C(C)C
InChIInChI=1S/C24H29N2O2PS/c1-16(2)29(28,17(3)4)15-18-7-9-19(10-8-18)24(27)26-22-14-20(11-12-21(22)25)23-6-5-13-30-23/h5-14,16-17H,15,25H2,1-4H3,(H,26,27)
InChIKeyIOURSVZYUGYLLC-UHFFFAOYSA-N
XLogP6.93
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

HDAC inhibitor, Compound 1
CID 6918878
N-[2-amino-5-(thiophen-2-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218555
N-[2-amino-5-(thiophen-3-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218556
N-[2-amino-5-(thiophen-2-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylcarbonyl}benzamide
CID 25218560
N-{4-[(2-phenylacetyl)amino]phenyl}-2-thiophenecarboxamide
CID 3162290
4-Methyl-N-[4-(3-thiophen-2-yl-acryloyl)-phenyl]-benzamide
CID 5727407
4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 24753670
N-[2-amino-5-(2-thienyl)phenyl]-4-(1,2-diamino-2-oxoethyl)benzamide
CID 24753671
4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 24753949
N-(2-amino-5-(thiophen-2-yl)phenyl)-4-((diethylphosphoryl)methyl)benzamide
CID 25012007
Diethyl 4-(2-amino-5-(thiophen-2-yl)phenylcarbamoyl)phenylphosphonate
CID 25012170
Ethyl hydrogen 4-(2-amino-5-(thiophen-2-yl)phenylcarbamoyl)phenylphosphonate
CID 25012333

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide (CID 25012006) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide is CC(C)P(=O)(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)C(C)C.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide?
The InChIKey is IOURSVZYUGYLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2O2PS/c1-16(2)29(28,17(3)4)15-18-7-9-19(10-8-18)24(27)26-22-14-20(11-12-21(22)25)23-6-5-13-30-23/h5-14,16-17H,15,25H2,1-4H3,(H,26,27).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide has a molecular weight of 440.55 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[di(propan-2-yl)phosphorylmethyl]benzamide is sourced from PubChem (CID 25012006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).