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

C27H23N5OS2 — CID 10278510

IUPACN-(2-aminophenyl)-4-[[6-(pyridin-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCc4cccnc4)cc3s2)cc1
InChIInChI=1S/C27H23N5OS2/c28-22-5-1-2-6-23(22)31-26(33)20-9-7-18(8-10-20)17-34-27-32-24-12-11-21(14-25(24)35-27)30-16-19-4-3-13-29-15-19/h1-15,30H,16-17,28H2,(H,31,33)
InChIKeyAAXGKCJKCNFLDR-UHFFFAOYSA-N
MW497.65 g/mol
LogP6.43
Rot. Bonds8

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

N-(2-aminophenyl)-4-[[6-(pyridin-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide (PubChem CID 10278510) has the molecular formula C27H23N5OS2 and a molecular weight of 497.65 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[6-(pyridin-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[6-(pyridin-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
PubChem CID10278510
Molecular FormulaC27H23N5OS2
Molecular Weight497.65 g/mol
Exact Mass497.13
IUPAC NameN-(2-aminophenyl)-4-[[6-(pyridin-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCc4cccnc4)cc3s2)cc1
InChIInChI=1S/C27H23N5OS2/c28-22-5-1-2-6-23(22)31-26(33)20-9-7-18(8-10-20)17-34-27-32-24-12-11-21(14-25(24)35-27)30-16-19-4-3-13-29-15-19/h1-15,30H,16-17,28H2,(H,31,33)
InChIKeyAAXGKCJKCNFLDR-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-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 25023854
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CID 2091523
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethylbenzamide
CID 24236869
N-(2-aminophenyl)-4-((benzo[d]thiazol-2-ylthio)methyl)benzamide
CID 10293869
N-(2-aminophenyl)-4-((6-(pyridin-2-ylmethylamino)benzo[d]thiazol-2-ylthio)methyl)benzamide
CID 10300469
N-(2-aminophenyl)-4-((6-(2-morpholinoethylamino)benzo[d]thiazol-2-ylthio)methyl)benzamide
CID 22478969
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]thieno[3,2-c]pyridine-2-carboxamide
CID 137646630
N-(2-Benzothiazol-2-yl-phenyl)-nicotinamide
CID 851526
N-(2-Methylbenzo[d]thiazol-6-yl)-2-(methylthio)nicotinamide
CID 2091093
N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide
CID 2444487
N-[2-({[(2-Methylphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-YL]benzamide
CID 16015499
N-[2-({[(3-Methylphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-YL]benzamide
CID 16015523

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[6-(pyridin-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[6-(pyridin-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide (CID 10278510) is N-(2-aminophenyl)-4-[[6-(pyridin-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[6-(pyridin-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[6-(pyridin-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCc4cccnc4)cc3s2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[6-(pyridin-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide?
The InChIKey is AAXGKCJKCNFLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS2/c28-22-5-1-2-6-23(22)31-26(33)20-9-7-18(8-10-20)17-34-27-32-24-12-11-21(14-25(24)35-27)30-16-19-4-3-13-29-15-19/h1-15,30H,16-17,28H2,(H,31,33).
What are the key properties of N-(2-aminophenyl)-4-[[6-(pyridin-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[[6-(pyridin-3-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-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 10278510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).