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

C27H23N5OS2 — CID 10300469

IUPACN-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCc4ccccn4)cc3s2)cc1
InChIInChI=1S/C27H23N5OS2/c28-22-6-1-2-7-23(22)31-26(33)19-10-8-18(9-11-19)17-34-27-32-24-13-12-20(15-25(24)35-27)30-16-21-5-3-4-14-29-21/h1-15,30H,16-17,28H2,(H,31,33)
InChIKeyJSFUWUVMPZEHJW-UHFFFAOYSA-N
MW497.65 g/mol
LogP6.43
Rot. Bonds8

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

N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide (PubChem CID 10300469) has the molecular formula C27H23N5OS2 and a molecular weight of 497.65 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
PubChem CID10300469
Molecular FormulaC27H23N5OS2
Molecular Weight497.65 g/mol
Exact Mass497.13
IUPAC NameN-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCc4ccccn4)cc3s2)cc1
InChIInChI=1S/C27H23N5OS2/c28-22-6-1-2-7-23(22)31-26(33)19-10-8-18(9-11-19)17-34-27-32-24-13-12-20(15-25(24)35-27)30-16-21-5-3-4-14-29-21/h1-15,30H,16-17,28H2,(H,31,33)
InChIKeyJSFUWUVMPZEHJW-UHFFFAOYSA-N
XLogP6.43
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
CID 91081384
4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
CID 87079051
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide
CID 4020876
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
CID 4546732
2-methyl-N-(pyridin-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 43682641
pyridin-2-ylmethyl N-[4-[(2-aminophenyl)carbamoyl]phenyl]carbamate
CID 102467936
N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide
CID 68700472
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
N-(2-aminophenyl)-4-[5-[(pyridin-2-ylmethylamino)methyl]thiophen-2-yl]benzamide
CID 20786102

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide (CID 10300469) is N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCc4ccccn4)cc3s2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide?
The InChIKey is JSFUWUVMPZEHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS2/c28-22-6-1-2-7-23(22)31-26(33)19-10-8-18(9-11-19)17-34-27-32-24-13-12-20(15-25(24)35-27)30-16-21-5-3-4-14-29-21/h1-15,30H,16-17,28H2,(H,31,33).
What are the key properties of N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide has a molecular weight of 497.65 g/mol, XLogP of 6.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 10300469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).