N-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide

C22H28N5O2PS — CID 91383957

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide
SMILESCN(C)P(O)(=NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)N(C)C
InChIInChI=1S/C22H28N5O2PS/c1-26(2)30(29,27(3)4)24-15-16-7-9-17(10-8-16)22(28)25-20-14-18(11-12-19(20)23)21-6-5-13-31-21/h5-14,29H,15,23H2,1-4H3,(H,25,28)
InChIKeyLCDLYRAZCHINER-UHFFFAOYSA-N
MW457.54 g/mol
LogP4.81
Rot. Bonds7

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide (PubChem CID 91383957) has the molecular formula C22H28N5O2PS and a molecular weight of 457.54 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide
PubChem CID91383957
Molecular FormulaC22H28N5O2PS
Molecular Weight457.54 g/mol
Exact Mass457.17
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide
SMILESCN(C)P(O)(=NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)N(C)C
InChIInChI=1S/C22H28N5O2PS/c1-26(2)30(29,27(3)4)24-15-16-7-9-17(10-8-16)22(28)25-20-14-18(11-12-19(20)23)21-6-5-13-31-21/h5-14,29H,15,23H2,1-4H3,(H,25,28)
InChIKeyLCDLYRAZCHINER-UHFFFAOYSA-N
XLogP4.81
TPSA94.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.81
H-Bond Donors ≤ 53
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

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzamide
CID 24947475
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 69101574
[1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid
CID 67316902
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
CID 88928326
CID 88928326
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-trimethylsilylpropyl)benzamide
CID 58283961
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
4-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 24947476
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
CID 69101017
N-(2-amino-5-thiophen-2-ylphenyl)-4-[bis[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 24947291
propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25156236

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide (CID 91383957) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide is CN(C)P(O)(=NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)N(C)C.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide?
The InChIKey is LCDLYRAZCHINER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N5O2PS/c1-26(2)30(29,27(3)4)24-15-16-7-9-17(10-8-16)22(28)25-20-14-18(11-12-19(20)23)21-6-5-13-31-21/h5-14,29H,15,23H2,1-4H3,(H,25,28).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide has a molecular weight of 457.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 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-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide is sourced from PubChem (CID 91383957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).