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

C28H32N8O2S2 — CID 4986873

IUPAC2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
SMILESO=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)NCCOc1ccccc1
InChIInChI=1S/C28H32N8O2S2/c37-24(29-12-17-38-21-8-2-1-3-9-21)19-39-28-31-22-11-10-20(18-23(22)40-28)30-25-32-26(35-13-4-5-14-35)34-27(33-25)36-15-6-7-16-36/h1-3,8-11,18H,4-7,12-17,19H2,(H,29,37)(H,30,32,33,34)
InChIKeyVXQGPJJFWZFMCP-UHFFFAOYSA-N
MW576.75 g/mol
LogP4.71
Rot. Bonds11

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

2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide (PubChem CID 4986873) has the molecular formula C28H32N8O2S2 and a molecular weight of 576.75 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-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
PubChem CID4986873
Molecular FormulaC28H32N8O2S2
Molecular Weight576.75 g/mol
Exact Mass576.21
IUPAC Name2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
SMILESO=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)NCCOc1ccccc1
InChIInChI=1S/C28H32N8O2S2/c37-24(29-12-17-38-21-8-2-1-3-9-21)19-39-28-31-22-11-10-20(18-23(22)40-28)30-25-32-26(35-13-4-5-14-35)34-27(33-25)36-15-6-7-16-36/h1-3,8-11,18H,4-7,12-17,19H2,(H,29,37)(H,30,32,33,34)
InChIKeyVXQGPJJFWZFMCP-UHFFFAOYSA-N
XLogP4.71
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.75
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-(2-phenoxyethyl)acetamide?
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-(2-phenoxyethyl)acetamide (CID 4986873) is 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide.
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-(2-phenoxyethyl)acetamide?
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-(2-phenoxyethyl)acetamide is O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)NCCOc1ccccc1.
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-(2-phenoxyethyl)acetamide?
The InChIKey is VXQGPJJFWZFMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2S2/c37-24(29-12-17-38-21-8-2-1-3-9-21)19-39-28-31-22-11-10-20(18-23(22)40-28)30-25-32-26(35-13-4-5-14-35)34-27(33-25)36-15-6-7-16-36/h1-3,8-11,18H,4-7,12-17,19H2,(H,29,37)(H,30,32,33,34).
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-(2-phenoxyethyl)acetamide?
2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 576.75 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 4986873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).