N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide

C23H22N4OS — CID 71818098

IUPACN-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC2=NC[C@H](c3ccccc3)S2)cc1
InChIInChI=1S/C23H22N4OS/c24-19-8-4-5-9-20(19)27-22(28)18-12-10-16(11-13-18)14-25-23-26-15-21(29-23)17-6-2-1-3-7-17/h1-13,21H,14-15,24H2,(H,25,26)(H,27,28)/t21-/m1/s1
InChIKeyYPQXVNKTJNZZFB-OAQYLSRUSA-N
MW402.52 g/mol
LogP4.45
Rot. Bonds5

About N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide (PubChem CID 71818098) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide
PubChem CID71818098
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC2=NC[C@H](c3ccccc3)S2)cc1
InChIInChI=1S/C23H22N4OS/c24-19-8-4-5-9-20(19)27-22(28)18-12-10-16(11-13-18)14-25-23-26-15-21(29-23)17-6-2-1-3-7-17/h1-13,21H,14-15,24H2,(H,25,26)(H,27,28)/t21-/m1/s1
InChIKeyYPQXVNKTJNZZFB-OAQYLSRUSA-N
XLogP4.45
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
CID 820120
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CID 135869606
[4-[(2-Aminophenyl)carbamoyl]phenyl]methyl 4-phenylpiperazine-1-carbodithioate
CID 145986415
N-[2-(2-{[(4-Methylphenyl)methyl]sulfanyl}-4-oxo-3,4-dihydroquinazolin-3-YL)ethyl]acetamide
CID 4064736
N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 5094887
N-(2-aminophenyl)-4-((4-(thiophen-2-yl)benzylamino)methyl)benzamide
CID 46906692
N-(2-aminophenyl)-4-[[[(5R)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide
CID 71818097
N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide
CID 71818242
N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide
CID 71818244
N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]amino]methyl]benzamide
CID 122186483
N-(2-aminophenyl)-4-[[(5S)-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]sulfanylmethyl]benzamide
CID 122186484
N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide
CID 122186485

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide (CID 71818098) is N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@H](c3ccccc3)S2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide?
The InChIKey is YPQXVNKTJNZZFB-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N4OS/c24-19-8-4-5-9-20(19)27-22(28)18-12-10-16(11-13-18)14-25-23-26-15-21(29-23)17-6-2-1-3-7-17/h1-13,21H,14-15,24H2,(H,25,26)(H,27,28)/t21-/m1/s1.
What are the key properties of N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide has a molecular weight of 402.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[(5S)-5-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 71818098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).