4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide

C21H19N5OS — CID 87079051

IUPAC4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1ccc2nc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)sc2c1
InChIInChI=1S/C21H19N5OS/c22-15-9-10-18-19(11-15)28-21(26-18)24-12-13-5-7-14(8-6-13)20(27)25-17-4-2-1-3-16(17)23/h1-11H,12,22-23H2,(H,24,26)(H,25,27)
InChIKeyGCEDXUHEBTWLEQ-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.33
Rot. Bonds5

About 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide

4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide (PubChem CID 87079051) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
PubChem CID87079051
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1ccc2nc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)sc2c1
InChIInChI=1S/C21H19N5OS/c22-15-9-10-18-19(11-15)28-21(26-18)24-12-13-5-7-14(8-6-13)20(27)25-17-4-2-1-3-16(17)23/h1-11H,12,22-23H2,(H,24,26)(H,25,27)
InChIKeyGCEDXUHEBTWLEQ-UHFFFAOYSA-N
XLogP4.33
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide
CID 87078415
N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide
CID 54761837
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231401
tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930529
N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide
CID 85081146
2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82549782
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
CID 22478639
N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide
CID 22478674
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
3,5-diamino-N-(6-amino-1,3-benzothiazol-2-yl)benzamide
CID 815525
N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
CID 10300469
propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
CID 82549746

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide (CID 87079051) is 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide is Nc1ccc2nc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)sc2c1.
What is the InChIKey of 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is GCEDXUHEBTWLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c22-15-9-10-18-19(11-15)28-21(26-18)24-12-13-5-7-14(8-6-13)20(27)25-17-4-2-1-3-16(17)23/h1-11H,12,22-23H2,(H,24,26)(H,25,27).
What are the key properties of 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide?
4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 389.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 87079051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).