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

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).