2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

C28H32N8O3S2 — CID 52942241

IUPAC2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3s2)cc1
InChIInChI=1S/C28H32N8O3S2/c1-19-2-4-20(5-3-19)17-29-24(37)18-40-28-31-22-7-6-21(16-23(22)41-28)30-25-32-26(35-8-12-38-13-9-35)34-27(33-25)36-10-14-39-15-11-36/h2-7,16H,8-15,17-18H2,1H3,(H,29,37)(H,30,32,33,34)
InChIKeyLNDWDSRIKMTMOH-UHFFFAOYSA-N
MW592.75 g/mol
LogP3.62
Rot. Bonds9

About 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 52942241) has the molecular formula C28H32N8O3S2 and a molecular weight of 592.75 g/mol. Its IUPAC name is 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID52942241
Molecular FormulaC28H32N8O3S2
Molecular Weight592.75 g/mol
Exact Mass592.20
IUPAC Name2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3s2)cc1
InChIInChI=1S/C28H32N8O3S2/c1-19-2-4-20(5-3-19)17-29-24(37)18-40-28-31-22-7-6-21(16-23(22)41-28)30-25-32-26(35-8-12-38-13-9-35)34-27(33-25)36-10-14-39-15-11-36/h2-7,16H,8-15,17-18H2,1H3,(H,29,37)(H,30,32,33,34)
InChIKeyLNDWDSRIKMTMOH-UHFFFAOYSA-N
XLogP3.62
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 5035815
N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine
CID 18531314
2-methyl-N-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 980090
2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 71843206
N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1290978
N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 71830327
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
2-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 80751542
N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854193
N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 71662396
N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269491

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 52942241) is 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2nc3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3s2)cc1.
What is the InChIKey of 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is LNDWDSRIKMTMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3S2/c1-19-2-4-20(5-3-19)17-29-24(37)18-40-28-31-22-7-6-21(16-23(22)41-28)30-25-32-26(35-8-12-38-13-9-35)34-27(33-25)36-10-14-39-15-11-36/h2-7,16H,8-15,17-18H2,1H3,(H,29,37)(H,30,32,33,34).
What are the key properties of 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 592.75 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 52942241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).