3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline

C23H25N5O2S — CID 2151700

IUPAC3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC[C@@H](C)C2)c2ccccc23)cc1C
InChIInChI=1S/C23H25N5O2S/c1-15-7-6-12-27(14-15)21-19-8-4-5-9-20(19)28-22(24-21)23(25-26-28)31(29,30)18-11-10-16(2)17(3)13-18/h4-5,8-11,13,15H,6-7,12,14H2,1-3H3/t15-/m1/s1
InChIKeyRNCPPFZUEBRVHK-OAHLLOKOSA-N
MW435.55 g/mol
LogP3.96
Rot. Bonds3

About 3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline

3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline (PubChem CID 2151700) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline
PubChem CID2151700
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC[C@@H](C)C2)c2ccccc23)cc1C
InChIInChI=1S/C23H25N5O2S/c1-15-7-6-12-27(14-15)21-19-8-4-5-9-20(19)28-22(24-21)23(25-26-28)31(29,30)18-11-10-16(2)17(3)13-18/h4-5,8-11,13,15H,6-7,12,14H2,1-3H3/t15-/m1/s1
InChIKeyRNCPPFZUEBRVHK-OAHLLOKOSA-N
XLogP3.96
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline (CID 2151700) is 3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline is Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC[C@@H](C)C2)c2ccccc23)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline?
The InChIKey is RNCPPFZUEBRVHK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15-7-6-12-27(14-15)21-19-8-4-5-9-20(19)28-22(24-21)23(25-26-28)31(29,30)18-11-10-16(2)17(3)13-18/h4-5,8-11,13,15H,6-7,12,14H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline?
3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline has a molecular weight of 435.55 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline is sourced from PubChem (CID 2151700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).