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

C27H29N5O3S — CID 10436141

IUPACN-(2-aminophenyl)-4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1
InChIInChI=1S/C27H29N5O3S/c28-22-3-1-2-4-23(22)30-26(33)20-7-5-19(6-8-20)18-29-27-31-24-10-9-21(17-25(24)36-27)35-16-13-32-11-14-34-15-12-32/h1-10,17H,11-16,18,28H2,(H,29,31)(H,30,33)
InChIKeyUFNUYYXZNINYFN-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.45
Rot. Bonds9

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

N-(2-aminophenyl)-4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide (PubChem CID 10436141) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide
PubChem CID10436141
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC NameN-(2-aminophenyl)-4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1
InChIInChI=1S/C27H29N5O3S/c28-22-3-1-2-4-23(22)30-26(33)20-7-5-19(6-8-20)18-29-27-31-24-10-9-21(17-25(24)36-27)35-16-13-32-11-14-34-15-12-32/h1-10,17H,11-16,18,28H2,(H,29,31)(H,30,33)
InChIKeyUFNUYYXZNINYFN-UHFFFAOYSA-N
XLogP4.45
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide (CID 10436141) is N-(2-aminophenyl)-4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide?
The InChIKey is UFNUYYXZNINYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c28-22-3-1-2-4-23(22)30-26(33)20-7-5-19(6-8-20)18-29-27-31-24-10-9-21(17-25(24)36-27)35-16-13-32-11-14-34-15-12-32/h1-10,17H,11-16,18,28H2,(H,29,31)(H,30,33).
What are the key properties of N-(2-aminophenyl)-4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide has a molecular weight of 503.63 g/mol, XLogP of 4.45, 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-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 10436141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).