N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide

C27H29N5O2S2 — CID 87194750

IUPACN-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(C(S)c2nc3ccc(NCCN4CCOCC4)cc3s2)cc1
InChIInChI=1S/C27H29N5O2S2/c28-21-3-1-2-4-22(21)30-26(33)19-7-5-18(6-8-19)25(35)27-31-23-10-9-20(17-24(23)36-27)29-11-12-32-13-15-34-16-14-32/h1-10,17,25,29,35H,11-16,28H2,(H,30,33)
InChIKeyXUENKIOQCCYRLV-UHFFFAOYSA-N
MW519.70 g/mol
LogP4.89
Rot. Bonds8

About N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide

N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide (PubChem CID 87194750) has the molecular formula C27H29N5O2S2 and a molecular weight of 519.70 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide
PubChem CID87194750
Molecular FormulaC27H29N5O2S2
Molecular Weight519.70 g/mol
Exact Mass519.18
IUPAC NameN-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(C(S)c2nc3ccc(NCCN4CCOCC4)cc3s2)cc1
InChIInChI=1S/C27H29N5O2S2/c28-21-3-1-2-4-22(21)30-26(33)19-7-5-18(6-8-19)25(35)27-31-23-10-9-20(17-24(23)36-27)29-11-12-32-13-15-34-16-14-32/h1-10,17,25,29,35H,11-16,28H2,(H,30,33)
InChIKeyXUENKIOQCCYRLV-UHFFFAOYSA-N
XLogP4.89
TPSA92.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.70
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-fluorophenyl)-5-(2-morpholin-4-ylethylamino)pyridine-2-carboxamide
CID 109185855
2-amino-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 60636910
N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
CID 91081384
N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
CID 10300469
N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide
CID 87078415
N-(2-ethylphenyl)-5-(2-morpholin-4-ylethylamino)pyridine-3-carboxamide
CID 109229652
N-[7-(3-amino-2-hydroxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-morpholin-4-ylethylamino)benzamide
CID 161482084
N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
CID 71471023
4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
CID 87079051
4-tert-butyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1121336
N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 58000981
N-(2,4-difluorophenyl)-5-(2-morpholin-4-ylethylamino)pyridine-2-carboxamide
CID 109185897

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide (CID 87194750) is N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(C(S)c2nc3ccc(NCCN4CCOCC4)cc3s2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide?
The InChIKey is XUENKIOQCCYRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S2/c28-21-3-1-2-4-22(21)30-26(33)19-7-5-18(6-8-19)25(35)27-31-23-10-9-20(17-24(23)36-27)29-11-12-32-13-15-34-16-14-32/h1-10,17,25,29,35H,11-16,28H2,(H,30,33).
What are the key properties of N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide has a molecular weight of 519.70 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide is sourced from PubChem (CID 87194750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).