3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole

C23H24N6O3S — CID 27702060

IUPAC3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIInChI=1S/C23H24N6O3S/c1-16-21(17(2)32-27-16)33(30,31)29-12-6-11-28(13-14-29)23-19-8-3-4-9-20(19)25-22(26-23)18-7-5-10-24-15-18/h3-5,7-10,15H,6,11-14H2,1-2H3
InChIKeyZFEQKSFBKFXOIU-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.20
Rot. Bonds4

About 3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole

3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (PubChem CID 27702060) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
PubChem CID27702060
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIInChI=1S/C23H24N6O3S/c1-16-21(17(2)32-27-16)33(30,31)29-12-6-11-28(13-14-29)23-19-8-3-4-9-20(19)25-22(26-23)18-7-5-10-24-15-18/h3-5,7-10,15H,6,11-14H2,1-2H3
InChIKeyZFEQKSFBKFXOIU-UHFFFAOYSA-N
XLogP3.20
TPSA105.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (CID 27702060) is 3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCCN(c2nc(-c3cccnc3)nc3ccccc23)CC1.
What is the InChIKey of 3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The InChIKey is ZFEQKSFBKFXOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-16-21(17(2)32-27-16)33(30,31)29-12-6-11-28(13-14-29)23-19-8-3-4-9-20(19)25-22(26-23)18-7-5-10-24-15-18/h3-5,7-10,15H,6,11-14H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole has a molecular weight of 464.55 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is sourced from PubChem (CID 27702060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).