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N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide

C25H27N7O4S — CID 135417769

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C25H27N7O4S/c1-16-3-5-18(6-4-16)15-32-24-22(29-30-32)25(34)28-23(27-24)19-11-13-31(14-12-19)37(35,36)21-9-7-20(8-10-21)26-17(2)33/h3-10,19H,11-15H2,1-2H3,(H,26,33)(H,27,28,34)
InChIKeyUUZCAUMBSQOZID-UHFFFAOYSA-N
MW521.60 g/mol
LogP2.40
Rot. Bonds6

About N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide (PubChem CID 135417769) has the molecular formula C25H27N7O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
PubChem CID135417769
Molecular FormulaC25H27N7O4S
Molecular Weight521.60 g/mol
Exact Mass521.18
IUPAC NameN-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C25H27N7O4S/c1-16-3-5-18(6-4-16)15-32-24-22(29-30-32)25(34)28-23(27-24)19-11-13-31(14-12-19)37(35,36)21-9-7-20(8-10-21)26-17(2)33/h3-10,19H,11-15H2,1-2H3,(H,26,33)(H,27,28,34)
InChIKeyUUZCAUMBSQOZID-UHFFFAOYSA-N
XLogP2.40
TPSA142.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide (CID 135417769) is N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)CC2)cc1.
What is the InChIKey of N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is UUZCAUMBSQOZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4S/c1-16-3-5-18(6-4-16)15-32-24-22(29-30-32)25(34)28-23(27-24)19-11-13-31(14-12-19)37(35,36)21-9-7-20(8-10-21)26-17(2)33/h3-10,19H,11-15H2,1-2H3,(H,26,33)(H,27,28,34).
What are the key properties of N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 521.60 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 135417769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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