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

C25H28N8O2S2 — CID 3845940

IUPAC2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)NCc1ccco1
InChIInChI=1S/C25H28N8O2S2/c34-21(26-15-18-6-5-13-35-18)16-36-25-28-19-8-7-17(14-20(19)37-25)27-22-29-23(32-9-1-2-10-32)31-24(30-22)33-11-3-4-12-33/h5-8,13-14H,1-4,9-12,15-16H2,(H,26,34)(H,27,29,30,31)
InChIKeyNLRRMYLAONBHPG-UHFFFAOYSA-N
MW536.69 g/mol
LogP4.43
Rot. Bonds9

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

2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3845940) has the molecular formula C25H28N8O2S2 and a molecular weight of 536.69 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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)acetamide
PubChem CID3845940
Molecular FormulaC25H28N8O2S2
Molecular Weight536.69 g/mol
Exact Mass536.18
IUPAC Name2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)NCc1ccco1
InChIInChI=1S/C25H28N8O2S2/c34-21(26-15-18-6-5-13-35-18)16-36-25-28-19-8-7-17(14-20(19)37-25)27-22-29-23(32-9-1-2-10-32)31-24(30-22)33-11-3-4-12-33/h5-8,13-14H,1-4,9-12,15-16H2,(H,26,34)(H,27,29,30,31)
InChIKeyNLRRMYLAONBHPG-UHFFFAOYSA-N
XLogP4.43
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide with MolForge

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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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)acetamide (CID 3845940) is 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)acetamide is O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)NCc1ccco1.
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-(furan-2-ylmethyl)acetamide?
The InChIKey is NLRRMYLAONBHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2S2/c34-21(26-15-18-6-5-13-35-18)16-36-25-28-19-8-7-17(14-20(19)37-25)27-22-29-23(32-9-1-2-10-32)31-24(30-22)33-11-3-4-12-33/h5-8,13-14H,1-4,9-12,15-16H2,(H,26,34)(H,27,29,30,31).
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-(furan-2-ylmethyl)acetamide?
2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 536.69 g/mol, XLogP of 4.43, 9 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-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3845940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).