1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C26H28N8OS — CID 20828199

IUPAC1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2c1nc(NCC(C)c2ccccc2)nc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C26H28N8OS/c1-16(18-6-4-3-5-7-18)12-27-24-30-25(29-19-8-9-22-23(10-19)36-15-28-22)32-26(31-24)34-14-20-11-21(34)13-33(20)17(2)35/h3-10,15-16,20-21H,11-14H2,1-2H3,(H2,27,29,30,31,32)
InChIKeyXMLFDKKDLFLDPW-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.25
Rot. Bonds7

About 1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 20828199) has the molecular formula C26H28N8OS and a molecular weight of 500.63 g/mol. Its IUPAC name is 1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID20828199
Molecular FormulaC26H28N8OS
Molecular Weight500.63 g/mol
Exact Mass500.21
IUPAC Name1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2c1nc(NCC(C)c2ccccc2)nc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C26H28N8OS/c1-16(18-6-4-3-5-7-18)12-27-24-30-25(29-19-8-9-22-23(10-19)36-15-28-22)32-26(31-24)34-14-20-11-21(34)13-33(20)17(2)35/h3-10,15-16,20-21H,11-14H2,1-2H3,(H2,27,29,30,31,32)
InChIKeyXMLFDKKDLFLDPW-UHFFFAOYSA-N
XLogP4.25
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 20828199) is 1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1CC2CC1CN2c1nc(NCC(C)c2ccccc2)nc(Nc2ccc3ncsc3c2)n1.
What is the InChIKey of 1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is XMLFDKKDLFLDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8OS/c1-16(18-6-4-3-5-7-18)12-27-24-30-25(29-19-8-9-22-23(10-19)36-15-28-22)32-26(31-24)34-14-20-11-21(34)13-33(20)17(2)35/h3-10,15-16,20-21H,11-14H2,1-2H3,(H2,27,29,30,31,32).
What are the key properties of 1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 500.63 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 20828199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).