2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide

C26H28N8OS2 — CID 4039803

IUPAC2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)Nc1ccccc1
InChIInChI=1S/C26H28N8OS2/c35-22(27-18-8-2-1-3-9-18)17-36-26-29-20-11-10-19(16-21(20)37-26)28-23-30-24(33-12-4-5-13-33)32-25(31-23)34-14-6-7-15-34/h1-3,8-11,16H,4-7,12-15,17H2,(H,27,35)(H,28,30,31,32)
InChIKeyWDAKHEMFXZKSPO-UHFFFAOYSA-N
MW532.70 g/mol
LogP5.16
Rot. Bonds8

About 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide

2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 4039803) has the molecular formula C26H28N8OS2 and a molecular weight of 532.70 g/mol. Its IUPAC name is 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID4039803
Molecular FormulaC26H28N8OS2
Molecular Weight532.70 g/mol
Exact Mass532.18
IUPAC Name2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)Nc1ccccc1
InChIInChI=1S/C26H28N8OS2/c35-22(27-18-8-2-1-3-9-18)17-36-26-29-20-11-10-19(16-21(20)37-26)28-23-30-24(33-12-4-5-13-33)32-25(31-23)34-14-6-7-15-34/h1-3,8-11,16H,4-7,12-15,17H2,(H,27,35)(H,28,30,31,32)
InChIKeyWDAKHEMFXZKSPO-UHFFFAOYSA-N
XLogP5.16
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide (CID 4039803) is 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)Nc1ccccc1.
What is the InChIKey of 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is WDAKHEMFXZKSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8OS2/c35-22(27-18-8-2-1-3-9-18)17-36-26-29-20-11-10-19(16-21(20)37-26)28-23-30-24(33-12-4-5-13-33)32-25(31-23)34-14-6-7-15-34/h1-3,8-11,16H,4-7,12-15,17H2,(H,27,35)(H,28,30,31,32).
What are the key properties of 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide?
2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 532.70 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 4039803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).