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

C27H29N5O2S2 — CID 22478969

IUPACN-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCCN4CCOCC4)cc3s2)cc1
InChIInChI=1S/C27H29N5O2S2/c28-22-3-1-2-4-23(22)30-26(33)20-7-5-19(6-8-20)18-35-27-31-24-10-9-21(17-25(24)36-27)29-11-12-32-13-15-34-16-14-32/h1-10,17,29H,11-16,18,28H2,(H,30,33)
InChIKeyTWGZILOJVHVTLA-UHFFFAOYSA-N
MW519.70 g/mol
LogP5.17
Rot. Bonds9

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 22478969) 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 CID22478969
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(CSc2nc3ccc(NCCN4CCOCC4)cc3s2)cc1
InChIInChI=1S/C27H29N5O2S2/c28-22-3-1-2-4-23(22)30-26(33)20-7-5-19(6-8-20)18-35-27-31-24-10-9-21(17-25(24)36-27)29-11-12-32-13-15-34-16-14-32/h1-10,17,29H,11-16,18,28H2,(H,30,33)
InChIKeyTWGZILOJVHVTLA-UHFFFAOYSA-N
XLogP5.17
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 22478969) 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(CSc2nc3ccc(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 TWGZILOJVHVTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S2/c28-22-3-1-2-4-23(22)30-26(33)20-7-5-19(6-8-20)18-35-27-31-24-10-9-21(17-25(24)36-27)29-11-12-32-13-15-34-16-14-32/h1-10,17,29H,11-16,18,28H2,(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 5.17, 9 rotatable bonds, 3 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 22478969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).