N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine

C23H23N7OS — CID 172869028

IUPACN-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine
SMILESCCCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIInChI=1S/C23H23N7OS/c1-3-12-29(2)13-16-8-10-17(11-9-16)14-30-21-20(27-28-30)22(25-15-24-21)32-23-26-18-6-4-5-7-19(18)31-23/h4-11,15H,3,12-14H2,1-2H3
InChIKeyYSKVFYPQHMFGBC-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.40
Rot. Bonds8

About N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine

N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine (PubChem CID 172869028) has the molecular formula C23H23N7OS and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine
PubChem CID172869028
Molecular FormulaC23H23N7OS
Molecular Weight445.55 g/mol
Exact Mass445.17
IUPAC NameN-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine
SMILESCCCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIInChI=1S/C23H23N7OS/c1-3-12-29(2)13-16-8-10-17(11-9-16)14-30-21-20(27-28-30)22(25-15-24-21)32-23-26-18-6-4-5-7-19(18)31-23/h4-11,15H,3,12-14H2,1-2H3
InChIKeyYSKVFYPQHMFGBC-UHFFFAOYSA-N
XLogP4.40
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine?
The IUPAC name of N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine (CID 172869028) is N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine?
The canonical SMILES for N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine is CCCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1.
What is the InChIKey of N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine?
The InChIKey is YSKVFYPQHMFGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS/c1-3-12-29(2)13-16-8-10-17(11-9-16)14-30-21-20(27-28-30)22(25-15-24-21)32-23-26-18-6-4-5-7-19(18)31-23/h4-11,15H,3,12-14H2,1-2H3.
What are the key properties of N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine?
N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine has a molecular weight of 445.55 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 172869028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).