1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone

C25H23ClN4O4S — CID 159969569

IUPAC1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)CC3CS(=O)(=O)C3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C25H23ClN4O4S/c1-14-23(15(2)34-30-14)18-6-7-21-20(10-18)24(27-11-16-4-3-5-19(26)8-16)29-25(28-21)22(31)9-17-12-35(32,33)13-17/h3-8,10,17H,9,11-13H2,1-2H3,(H,27,28,29)
InChIKeyOEJFHNMHCOXVRY-UHFFFAOYSA-N
MW511.00 g/mol
LogP4.78
Rot. Bonds7

About 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone

1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone (PubChem CID 159969569) has the molecular formula C25H23ClN4O4S and a molecular weight of 511.00 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone
PubChem CID159969569
Molecular FormulaC25H23ClN4O4S
Molecular Weight511.00 g/mol
Exact Mass510.11
IUPAC Name1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)CC3CS(=O)(=O)C3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C25H23ClN4O4S/c1-14-23(15(2)34-30-14)18-6-7-21-20(10-18)24(27-11-16-4-3-5-19(26)8-16)29-25(28-21)22(31)9-17-12-35(32,33)13-17/h3-8,10,17H,9,11-13H2,1-2H3,(H,27,28,29)
InChIKeyOEJFHNMHCOXVRY-UHFFFAOYSA-N
XLogP4.78
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone?
The IUPAC name of 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone (CID 159969569) is 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone is Cc1noc(C)c1-c1ccc2nc(C(=O)CC3CS(=O)(=O)C3)nc(NCc3cccc(Cl)c3)c2c1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone?
The InChIKey is OEJFHNMHCOXVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-14-23(15(2)34-30-14)18-6-7-21-20(10-18)24(27-11-16-4-3-5-19(26)8-16)29-25(28-21)22(31)9-17-12-35(32,33)13-17/h3-8,10,17H,9,11-13H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone?
1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone has a molecular weight of 511.00 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 159969569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).