N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine

C22H22N6O2S — CID 97034684

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(N[C@@H]1CN3CCC1CC3)c1ccccc12
InChIInChI=1S/C22H22N6O2S/c29-31(30,16-6-2-1-3-7-16)22-21-24-20(23-18-14-27-12-10-15(18)11-13-27)17-8-4-5-9-19(17)28(21)26-25-22/h1-9,15,18H,10-14H2,(H,23,24)/t18-/m1/s1
InChIKeyKSIFBRAILYXPSK-GOSISDBHSA-N
MW434.53 g/mol
LogP2.62
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 97034684) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID97034684
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(N[C@@H]1CN3CCC1CC3)c1ccccc12
InChIInChI=1S/C22H22N6O2S/c29-31(30,16-6-2-1-3-7-16)22-21-24-20(23-18-14-27-12-10-15(18)11-13-27)17-8-4-5-9-19(17)28(21)26-25-22/h1-9,15,18H,10-14H2,(H,23,24)/t18-/m1/s1
InChIKeyKSIFBRAILYXPSK-GOSISDBHSA-N
XLogP2.62
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine (CID 97034684) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine is O=S(=O)(c1ccccc1)c1nnn2c1nc(N[C@@H]1CN3CCC1CC3)c1ccccc12.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is KSIFBRAILYXPSK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N6O2S/c29-31(30,16-6-2-1-3-7-16)22-21-24-20(23-18-14-27-12-10-15(18)11-13-27)17-8-4-5-9-19(17)28(21)26-25-22/h1-9,15,18H,10-14H2,(H,23,24)/t18-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 434.53 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 97034684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).